fr3068
Tienilic acid
CAS: 40180-04-9
Molecular Formula: C13H8Cl2O4S
fr3068 - Names and Identifiers
| Name | Tienilic acid |
| Synonyms | fr3068 ce3624 ANP 362 diflurex skf62698 selacryn thienylicacid Tienilic acid Tienilic Acid - Ticrynafan [2,3-Dichloro-4-(2-thienylcarbonyl)phenoxy]acetic acid acetic acid, [2,3-dichloro-4-(2-thienylcarbonyl)phenoxy]- {[2,3-dichloro-4-(2-thienylcarbonyl)phenyl]oxy}acetic acid [2,3-dichloro-4-(thiophen-2-ylcarbonyl)phenoxy]acetic acid acetic acid, 2-[2,3-dichloro-4-(2-thienylcarbonyl)phenoxy]- |
| CAS | 40180-04-9 |
| EINECS | 254-826-3 |
| InChI | InChI=1/C13H8Cl2O4S/c14-11-7(13(18)9-2-1-5-20-9)3-4-8(12(11)15)19-6-10(16)17/h1-5H,6H2,(H,16,17) |
fr3068 - Physico-chemical Properties
| Molecular Formula | C13H8Cl2O4S |
| Molar Mass | 331.17 |
| Density | 1.532 |
| Melting Point | 148-149oC |
| Boling Point | 534.6±50.0 °C(Predicted) |
| Flash Point | 277.1°C |
| Solubility | DMSO: soluble5mg/mL (clear solution) |
| Vapor Presure | 2.94E-12mmHg at 25°C |
| Appearance | White powder |
| Color | white to beige |
| pKa | 2.79±0.10(Predicted) |
| Storage Condition | -20°C |
| Refractive Index | 1.632 |
| MDL | MFCD00867339 |
fr3068 - Risk and Safety
| Hazard Symbols | Xn - Harmful |
| Risk Codes | 22 - Harmful if swallowed |
| WGK Germany | 3 |
| RTECS | AG9300000 |
| Toxicity | LD50 in mice (mg/kg): 225 i.v., 1275 orally (US 3758506) |
fr3068 - Reference Information
| application | tininic acid can be used as an intermediate in pharmaceutical synthesis, and can be used in laboratory research and development process and chemical pharmaceutical synthesis process. There have been studies using the reaction of 2, 3-dichloro-4-hydroxyphenyl-2-thienyl ketone with ethyl chloroacetate in sodium ethoxide/ethanol to prepare the ester form of thiacidamide, which requires a subsequent hydrolysis step to obtain tininic acid. |
| preparation | tininic acid preparation is as follows: 1092g(4.0 mol) 2, 3-dichloro-4-hydroxyphenyl-2-thienone 160g(4.0 mol) sodium hydroxide powder 100g, sodium iodide granules and 1400 ml are added to the reaction flask. The water heated the mixture to 90-95 ℃ and the mixture was 1400g(12.0 mol) of sodium chloroacetate 2800 ml. Water was added within 3 hours while the pH was maintained at 9.0-10.0 with a 10N sodium hydroxide solution. After the addition, the reaction mixture was heated and kept at pH for 3 hours. Cool the slurry. The product was separated and washed with 1N sodium hydroxide solution. After drying, sodium salt with 98.7% yield was obtained. Suspend wet or dry salt in 7.5 liters. Add water at 70 ℃-75 ℃. Add sulfuric acid (1Kg of 800 ml of water) within 1 hour, and stir the mixture for another 1 hour. Cool the white slurry, separate the crude acid, wash with water and dry (1288g,97.3%). Recrystallization of crude acid from dichloroethane with activated carbon gave 1205.5g of tininic acid (91%. In this process, potassium salts can be substituted, such as bromoacetate or other lower alkyl esters instead of halogenated acetate. |
Last Update：2024-04-09 02:00:08
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