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Sulbutiamine

Sulbutiamine structure

CAS No:
3286-46-2
Formula:
C32H46N8O6S2
Chemical Name:
Sulbutiamine
Synonyms:
Propanoic acid,2-methyl-,1,1′-[dithiobis[3-[1-[[(4-amino-2-methyl-5-pyrimidinyl)methyl]formylamino]ethylidene]-3,1-propanediyl]] ester;Isobutyric acid,diester with N,N′-[dithiobis[2-(2-hydroxyethyl)-1-methylvinylene]]bis[N-[(4-amino-2-methyl-5-pyrimidinyl)methyl]formamide];Propanoic acid,2-methyl-,dithiobis[3-[1-[[(4-amino-2-methyl-5-pyrimidinyl)methyl]formylamino]ethylidene]-3,1-propanediyl] ester;Formamide,N,N′-[dithiobis[2-(2-hydroxyethyl)-1-methylvinylene]]bis[N-[(4-amino-2-methyl-5-pyrimidinyl)methyl]-,diisobutyrate (ester);O-Isobutyroylthiamine disulfide;O-Isobutyrylthiamine disulfide;Vitaberin;Sulbutiamine;Bisibutiamine;Arcalion Forte;Bisibuthiamine
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Pharmaceutical Intermediates > Bulk Drug Intermediates

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Description

Sulbutiamine is a highly lipid soluble synthetic analogue of vitamin B1, used for the treatment of asthenia.

Sulbutiamine Basic Attributes

Molecular Weight：

702.89

Exact Mass：

702.89

EC Number：

221-937-3

DSSTox ID：

DTXSID5046641

ATC Code：

A - Alimentary tract and metabolism

Characteristics

PSA：

247 Å²

XLogP3：

7.12200

Appearance：

White to off-white crystalline powder

Density：

1.3±0.1 g/cm3

Melting Point：

140.5-141.5 °C

Boiling Point：

892.5°C at 760 mmHg

Flash Point：

392.9±32.9 °C

Refractive Index：

1.702

Toxicity：

Peritoneal-rat LD50: 660 mg/kg; venous-rat LD50: 110 mg/kg

Flammability characteristics：

Flammable; heated to decompose toxic nitrogen oxides, sulfur oxides fumes

Safety Information

RTECS Number：

LQ2721000

Storage features：

Warehouse ventilated, low temperature and dry

GHS Classification：

H413 (100%): May cause long lasting harmful effects to aquatic life [Hazardous to the aquatic environment, long-term hazard]|P273, and P501|The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.

Toxicity

Toxicity class：

moderately toxic

Drug Information

MeSH Entry Terms：

2-isobutyrylthiamine disulfide

Sulbutiamine Use and Manufacturing

Sulbutiamine (isobutyryl thiamine disulfide) is a lipophilic derivative of thiamine used for the treatment of asthenia and other related pathological conditions. Sulbutiamine is available over-the-counter in several countries as a component of nutritional supplements.

Computed Properties

Molecular Weight:702.9
XLogP3:2.7
Hydrogen Bond Donor Count:2
Hydrogen Bond Acceptor Count:14
Rotatable Bond Count:19
Exact Mass:702.29817356
Monoisotopic Mass:702.29817356
Topological Polar Surface Area:247
Heavy Atom Count:48
Complexity:1050
Undefined Bond Stereocenter Count:2
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes

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