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137-86-0

Basic Information
CAS No.: 137-86-0
Name: OCTOTIAMINE
Molecular Structure:
Molecular Structure of 137-86-0 (OCTOTIAMINE)
Formula: C23H36 N4 O5 S3
Molecular Weight: 544.761
Synonyms: Octanoic acid,6-(acetylthio)-8-[[2-[[(4-amino-2-methyl-5-pyrimidinyl)methyl]formylamino]-1-(2-hydroxyethyl)-1-propenyl]dithio]-,methyl ester (9CI); Gerostop; Neuvitan; Octotiamine;S-(3-Acetylthio-7-carbomethoxyheptylthio)thiamine; TATD; Thiamine 8-(methyl6-acetyldihydrothioctate) disulfide;Thiamine(7-methoxycarbonyl-3-acetylthioheptyl) disulfide
Density: 1.268g/cm3
Melting Point: 106-109°
Boiling Point: 722°Cat760mmHg
Flash Point: 390.5°C
Safety: Poison by intravenous route. Moderately toxic by ingestion, subcutaneous, and intraperitoneal routes. When heated to decomposition it emits toxic fumes of SOx and NOx. See also ESTERS.
PSA: 211.61000
LogP: 5.30980
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Chemistry

IUPAC Name: Methyl-6-acetylsulfanyl-8-[(E)-2-[(4-amino-2-methylpyrimidin-5-yl)methyl-
formylamino]-5-hydroxypent-2-en-3-yl]disulfanyloctanoate
The MF of Octotiamine (CAS NO.137-86-0) is C23H36N4O5S3.

          
The MW of Octotiamine (CAS NO.137-86-0) is 544.75.
Synonyms of Octotiamine (CAS NO.137-86-0): 6-(Acetylthio)-8-[[2-[[(4-amino-2-methyl-5-pirimidinyl)methyl]formylamino]-1-(2-hydroxyethyl)-1-propenyl]dithio]octanoic acid methyl ester ; 8-((2-(N-((4-Amino-2-methyl-5-pyrimidinyl)methyl)formamido)-1-(2-hydroxyethyl)propenyl)dithio)-6-mercaptooctanoic acid, methyl ester acetate
Index of Refraction: 1.595 
Density: 1.268 g/ml 
Flash Point: 390.5 °C 
Boiling Point: 722 °C

Toxicity Data With Reference

1.    

orl-mus LD50:2590 mg/kg

    NIIRDN    “Drugs in Japan. Ethical Drugs, 6th Edition 1982” Edited by Japan Pharmaceutical Information Center. 6 (1982),159.
2.    

ipr-mus LD50:522 mg/kg

    NIIRDN    “Drugs in Japan. Ethical Drugs, 6th Edition 1982” Edited by Japan Pharmaceutical Information Center. 6 (1982),159.
3.    

scu-mus LD50:1410 mg/kg

    NIIRDN    “Drugs in Japan. Ethical Drugs, 6th Edition 1982” Edited by Japan Pharmaceutical Information Center. 6 (1982),159.
4.    

ivn-mus LD50:399 mg/kg

    NIIRDN    “Drugs in Japan. Ethical Drugs, 6th Edition 1982” Edited by Japan Pharmaceutical Information Center. 6 (1982),159.

Safety Profile

Poison by intravenous route. Moderately toxic by ingestion, subcutaneous, and intraperitoneal routes. When heated to decomposition it emits toxic fumes of SOx and NOx. See also ESTERS.