Heminevrin (TN)
Basic information
- CAS
1867-58-9- Standard SMILES
Cc1ncsc1CCCl.O=S(=O)(O)CCS(=O)(=O)O- InChIKey
DRSIVJKCYUTEEE-UHFFFAOYSA-N- Molecular formula
- C8H14ClNO6S3
- Average molar mass
- 351.9 g/mol
- Monoisotopic mass
- 350.9671784
Names & identifiers
- Preferred name
- Heminevrin (TN)
- IUPAC
- 5-(2-chloroethyl)-4-methyl-1,3-thiazole;ethane-1,2-disulfonic acid
- English name
- clomethiazole ethane-1,2-disulfonate
- Molecular formula
- 2C6H8ClNS.C2H6O6S2
- Molecular weight
- 513.506
Names & synonyms
Heminevrin (TN)SCHEMBL159364orb1700866DTXSID40940133AKOS040748129D07725T27007Ethane-1,2-disulfonic acid--5-(2-chloroethyl)-4-methyl-1,3-thiazole (1/1)HeminevrinHemithiamineclomethiazole edisylateChlormethiazole edisylate
Show more names
Clomethiazole ethanedisulfonatechlormethiazole ethanedisulfonateclomethiazole ethane-1,2-disulfonatebis-5-(2-chloroethyl)-4-methylthiazole edisilateethane-1,2-disulphonic acid, compound with 5-(2-chloroethyl)-4-methylthiazole (1:2)clomethiazoleedisilateis5-(2-chloroethyl)-4-methylthiazoleethanedisulfonate.itcontainsnotlessthan99.0%andnotmorethan101.0%of(c6h8clNS)2,c2h6O6S2,calculatedwithreferencetothedriedsubstance
Database identifiers
- CAS
1867-58-9- PubChem CID
- 15850
- DTXSID
DTXSID40940133
Properties
Computed structural properties
- Topological polar surface area
- 167 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 8
- Rotatable bonds
- 5
- Heavy atoms
- 19
- Formal charge
- 0
- Complexity
- 328
Physicochemical properties
- Melting point
- 124 ° · 124°
- FDA UNII
- 22 NJI0W1D2 · 22NJI0W1D2
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H335-H412-H319
- Precautionary statements
- 273 · P273-P501-P264-P270-P301+P312-P330-P501-P264-P280-P305+P351+P338-P337+P313P
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H302-H335-H412-H319
- Precautionary statements
- P273-P501-P264-P270-P301+P312-P330-P501-P264-P280-P305+P351+P338-P337+P313P
Chemistry & industry
Applications
UsesIntermediate in some processes of vitamin B1 manufacture.
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Related reactions
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Compound notes
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