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3-[cyano(ethyl)amino]-N,N-dimethylpropan-1-aminium chloride

1-(3-Dimethylaminopropyl)-3-ethylcarbodiimide hydrochloride

CAS: 25952-53-8

Molecular Formula: C8H18ClN3

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3-[cyano(ethyl)amino]-N,N-dimethylpropan-1-aminium chloride - Names and Identifiers

Name 1-(3-Dimethylaminopropyl)-3-ethylcarbodiimide hydrochloride
Synonyms WSC
EDC·HCl
EDC.HCL
EDC.HCI
EDC HCL
EDC.HCl
EDAC HCL
EDAC.HCL
EDAC,HCl
EDC (WSC-HCl)
AT test ,only COA
Avanafil Impurity 40
Diquafosol Impurity m
1-[3-Dimethylamino propyl]-3-ethyl carbodiimide Hcl
3-ethylazo-N,N-dimethyl-propan-1-amine hydrochloride
1-(3-Dimethylaminopropyl)-3-ethylcarbodiimide hydroc
(3-dimethylaminopropyl)ethyl-carbodiimidmonohydrochloride
N-Ethyl-N-(3-dimethylaminopropyl)carbodiimide hydrochloride
3-[cyano(ethyl)amino]-N,N-dimethylpropan-1-aminium chloride
N-(3-Dimethylaminopropyl)-N-ethylcarbodiimide hydrochloride
1-Ethyl-3-(3-dimethylaminopropyl)carbodiimide hydrochloride
1-(3-Dimethylaminopropyl)-3-ethylcarbodiimide hydrochloride
1-Ethyl-3-(3'-dimethylaminopropyl)carbodiimide hydrochloride
1-Ethyl-3-(3-dimethylaminopropyl) carbodiimide Hydrochloride
1-Ethyl-3-(3-dimethylaminopropyl)-carbodiimide hydrochloride
N-(3-Dimethylaminopropyl)-N'-Ethylcarbodiimide Hydrochloride
1-Ethyl-3-(3-dimethyllaminopropyl)carbodiimide hydrochloride
1-[3-(dimethylamino)propyl]-3-ethylcarbodiimide hydrochloride
3-propanediamine,n'-(ethylcarbonimidoyl)-n,n-dimethyl-monohydrochloride
3-propanediamine,n'-(ethylcarbonimidoyl)-n,n-dimethyl-monohydrochloride
N'-(Ethylkohlenstoffimidoyl)-N,N-dimethylpropan-1,3-diaminmonohydrochlorid
CAS 25952-53-8
EINECS 247-361-2
InChI InChI=1/C7H17N3.ClH/c1-4-8-9-6-5-7-10(2)3;/h4-7H2,1-3H3;1H/b9-8+
InChIKey FPQQSJJWHUJYPU-UHFFFAOYSA-N

3-[cyano(ethyl)amino]-N,N-dimethylpropan-1-aminium chloride - Physico-chemical Properties

Molecular FormulaC8H18ClN3
Molar Mass191.7
Density0.877g/mLat 20°C(lit.)
Melting Point110-115°C(lit.)
Boling Point209.2°C at 760 mmHg
Flash Point80.3°C
Water SolubilitySoluble
Solubility Solubility in water:>20g/100ml soluble in ethanol.
Vapor Presure0.002Pa at 20℃
AppearanceWhite crystalline powder
ColorWhite to off-white
BRN5764110
Storage Condition-20°C
StabilityStable, but sensitive to moisture. Incompatible with strong acids, strong oxidizing agents, moisture.
SensitiveHygroscopic
Refractive Indexn20/D 1.461
MDLMFCD00012503
Physical and Chemical PropertiesMelting point 110-114°C
water-Soluble solution
UseThis product is for scientific research only and shall not be used for other purposes.

3-[cyano(ethyl)amino]-N,N-dimethylpropan-1-aminium chloride - Risk and Safety

Risk CodesR34 - Causes burns
R36/37/38 - Irritating to eyes, respiratory system and skin.
R41 - Risk of serious damage to eyes
R37/38 - Irritating to respiratory system and skin.
R20/21/22 - Harmful by inhalation, in contact with skin and if swallowed.
Safety DescriptionS26 - In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.
S36/37/39 - Wear suitable protective clothing, gloves and eye/face protection.
S45 - In case of accident or if you feel unwell, seek medical advice immediately (show the label whenever possible.)
S37/39 - Wear suitable gloves and eye/face protection
S36 - Wear suitable protective clothing.
UN IDsUN 2735 8/PG 3
WGK Germany3
RTECSFF2200000
FLUKA BRAND F CODES1-3-10
TSCAY
HS Code29252000
Hazard NoteIrritant
ToxicityLD50 intravenous in mouse: 56mg/kg

3-[cyano(ethyl)amino]-N,N-dimethylpropan-1-aminium chloride - Reference Information

LogP-2.98 at 25℃
EPA chemical information Information provided by: ofmpub.epa.gov (external link)
introduction 1-(3-dimethylaminopropyl)-3-ethylcarbodiimide hydrochloride, abbreviated as EDC hydrochloride, molecular formula: C8H17N3 · HCl, relative molecular mass 191.70, white crystalline powder, easy to absorb moisture, solubility in water> 20g/100ml, soluble in ethanol, melting point 110-114 ℃, used as carboxyl group activation reagent in amide synthesis, it is also used to activate phosphate ester groups, cross-linking protein and nucleic acid, and preparation of immunoconjugates. The pH range when used is 4.0-6.0, and it is often used in conjunction with N-hydroxysuccinimide (NHS) or N-hydroxythiosuccinimide to improve coupling efficiency.
Commonly used condensing agents There are mainly three commonly used condensing agents: dicyclohexylcarbodiimide (DCC), diisopropylcarbodiimide (DIC) and 1-(3-dimethylaminopropyl)-3-ethylcarbodiimide (EDCI).
The use of this type of condensing agent generally requires the addition of acylation catalysts or activators, such as DMAP, HOBt, etc. Since the addition intermediate of the acid to the carbodiimide in the first stage of the reaction is not stable, if the acylation catalyst is not used to convert it into the corresponding active ester or active amide, it will be rearranged into the corresponding stable by-product of urea (Path B).
Condensation activator: There are the following types of commonly used condensation activator. At present, 4-N,N-dimethylpyridine (DMAP) has been widely used to catalyze various acylation reactions. Sometimes 4-PPY can be used when the catalytic effect of DMAP is not good. According to relevant literature, its catalytic ability is about a thousand times higher than DMAP.
among the three commonly used condensers, DCC and DIC are cheaper. Generally DCC and DMAP are used together. One of the biggest disadvantages of using DCC is that the other product of the reaction, dicyclohexylurea, has a small solubility in the general organic phase but is slightly soluble, so it is difficult to remove it thoroughly through some commonly used purification methods, recrystallization, column chromatography, etc.; because the solubility of dicyclohexylurea in ether is relatively small than other solvents, therefore, the treatment of this type of reaction generally evaporates the reaction solvent and adds ether, and filters out most of the dicyclohexylurea before further treatment. Because the diisopropylurea produced by DIC has better solubility in general organic solvents, it is generally used in combinatorial chemistry solid-phase synthesis.
EDCI is currently used most in medicinal chemistry. One of its main characteristics is that the urea generated after the reaction is water-soluble and easy to be washed off. Generally, EDCI is combined with HOBt (note: this reaction HOBt is generally indispensable, otherwise it may lead to too low condensation yield). Sometimes if the-position hindrance of the acid is large or there is an electron withdrawing group, the reaction will stay in the active ester step (the active ester has a strong mass spectrum signal and can be detected by MS or LC-MS).
application EDCI is a white crystalline substance, which can be used as a protein and nucleic acid crosslinking reagent and can realize a water-soluble carbodiimide condensing agent for rapid polypeptide condensation reaction. The molecule of EDC (or EDAC) has a linear structure and is used for the condensation reaction of carboxyl groups with primary amines, and has been widely used.
preparation weigh 12ml of carbon disulfide and dissolve it in 100ml of methanol, slowly add 20.4g of N,N'-dimethylpropylene diamine dropwise, control the temperature at 10-15 ℃, generate white solid in the dropwise process, keep the temperature at 10-15 ℃ for 1 hour after dropwise addition, filter, and soak with methanol to obtain 38g of white solid (intermediate 1) with a yield of 95%. Weigh 38g of the product of the previous step, add 120ml chloroform, control the temperature at 10-15 ℃, add 24.2g of triethylamine, then slowly add 11.1g of ethyl chloroformate dropwise, add dropwise for 1 hour, keep the temperature for 1 hour after dropwise addition, until the organic phase is dissolved, washed, filtered, and dried to obtain the product (intermediate 2). Weigh 12.9g of ethylamine (containing water 70%), add 60ml of chloroform, cool down to 10-15 ℃, slowly add intermediate 2 dropwise, keep the temperature for 1 hour after dropping, wash the organic phase with alkali solution with pH = 11-12, dry, reduce pressure, and concentrate to obtain 31.6g of oil (intermediate 3), add 0.012gTEBA, and oxidize with 270g of sodium hypochlorite with mass concentration of 10% at 25 ℃, after oxidation is completed, extraction is stratified, the organic phase is dried, concentrated at 30 ℃ under reduced pressure, the solvent is evaporated to dry, and the EDC25g with 99.2% purity is obtained by distillation under reduced pressure. Weigh 39g of triethylamine hydrochloride, add 100ml of dichloromethane, control at 30 ℃, slowly add EDC obtained by rectification, dissolve and clear first, then precipitate crystals, finish dropping, cool to 5 ℃, precipitate for 1h, filter, 30.56 g1-(3-dimethylaminopropyl)-3-ethylcarbodiimide hydrochloride was obtained with 99.5% purity and 80.4% yield (based on N,N'-dimethylpropylene diamine).
uses protein and nucleic acid crosslinking reagent, water-soluble carbodiimide condensing agent that can realize rapid polypeptide condensation reaction. The molecule of EDC (or EDAC) has a linear structure and is used for the condensation reaction of carboxyl groups with primary amines, and has been widely used.
for polypeptide condensing agent and crosslinking agent, this product is water-soluble carbodiimide, mainly used as dehydrating agent in polypeptide, protein and nucleotide synthesis, and can realize water-soluble carbodiimide type condensing agent for rapid polypeptide condensation reaction.
Water-soluble concentrated reagent; general carbonyl activation reagent, used in the process of bonding amide and secondary amine; can react with phosphate groups; used for peptide synthesis; protein and nucleic acid cross-linking; preparation such as immune cross-linking Product, under typical conditions, pH 4.0-6.0 and no buffer, under special conditions, must avoid the use of amine and carboxylate buffer; water-soluble peptide coupling agent; used for carbonyl modification in protein; for the synthesis of esters
Last Update：2024-04-24 14:38:01
3-[cyano(ethyl)amino]-N,N-dimethylpropan-1-aminium chloride
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3-[cyano(ethyl)amino]-N,N-dimethylpropan-1-aminium chloride
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