Octotiamine

Modify Date: 2024-01-02 22:06:37

Octotiamine Structure
Octotiamine structure
Common Name Octotiamine
CAS Number 137-86-0 Molecular Weight 544.75100
Density 1.268g/cm3 Boiling Point 722ºC at 760mmHg
Molecular Formula C23H36N4O5S3 Melting Point N/A
MSDS N/A Flash Point 390.5ºC

 Use of Octotiamine


Octotiamine (TATD) is a vitamin B1 analogue, a component of vitamin complex. Octotiamine can be used for the research of vitamin B1 deficiency[1].

 Names

Name methyl 6-acetylsulfanyl-8-[[(E)-2-[(4-amino-2-methylpyrimidin-5-yl)methyl-formylamino]-5-hydroxypent-2-en-3-yl]disulfanyl]octanoate
Synonym More Synonyms

 Octotiamine Biological Activity

Description Octotiamine (TATD) is a vitamin B1 analogue, a component of vitamin complex. Octotiamine can be used for the research of vitamin B1 deficiency[1].
Related Catalog
References

[1]. Federico Luzi,et al. Rapid one-pot radiosynthesis of [carbonyl 11C]formamides from primary amines and [11C]CO2. EJNMMI Radiopharmacy and Chemistry volume 5, Article number: 20 (2020).

 Chemical & Physical Properties

Density 1.268g/cm3
Boiling Point 722ºC at 760mmHg
Molecular Formula C23H36N4O5S3
Molecular Weight 544.75100
Flash Point 390.5ºC
Exact Mass 544.18500
PSA 211.61000
LogP 5.30980
Vapour Pressure 7.03E-22mmHg at 25°C
Index of Refraction 1.595

 Toxicological Information

CHEMICAL IDENTIFICATION

RTECS NUMBER :
RH0353000
CHEMICAL NAME :
Octanoic acid, 6-(acetylthio)-8-((2-(((4-amino-2-methyl-5-pyrimidiny l)methyl)formylamino) -1- (2-hydroxyethyl)-1-propenyl)dithio)-, methyl ester
CAS REGISTRY NUMBER :
137-86-0
BEILSTEIN REFERENCE NO. :
0772547
LAST UPDATED :
199612
DATA ITEMS CITED :
4
MOLECULAR FORMULA :
C23-H36-N4-O5-S3
MOLECULAR WEIGHT :
544.81
WISWESSER LINE NOTATION :
T6N CNJ B1 DZ E1NVHY1&UY2QSS2YSV1&4VO1

HEALTH HAZARD DATA

ACUTE TOXICITY DATA

TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Oral
SPECIES OBSERVED :
Rodent - mouse
DOSE/DURATION :
2590 mg/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
REFERENCE :
NIIRDN Drugs in Japan (Ethical Drugs). (Yakugyo Jiho Co., Ltd., Tokyo, Japan) Volume(issue)/page/year: 6,159,1982
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Intraperitoneal
SPECIES OBSERVED :
Rodent - mouse
DOSE/DURATION :
522 mg/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
REFERENCE :
NIIRDN Drugs in Japan (Ethical Drugs). (Yakugyo Jiho Co., Ltd., Tokyo, Japan) Volume(issue)/page/year: 6,159,1982
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Subcutaneous
SPECIES OBSERVED :
Rodent - mouse
DOSE/DURATION :
1410 mg/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
REFERENCE :
NIIRDN Drugs in Japan (Ethical Drugs). (Yakugyo Jiho Co., Ltd., Tokyo, Japan) Volume(issue)/page/year: 6,159,1982
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Intravenous
SPECIES OBSERVED :
Rodent - mouse
DOSE/DURATION :
399 mg/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
REFERENCE :
NIIRDN Drugs in Japan (Ethical Drugs). (Yakugyo Jiho Co., Ltd., Tokyo, Japan) Volume(issue)/page/year: 6,159,1982

 Synonyms

Neuvitan
octotiamine
Gerstop
Gerostop
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