2(5H)-Thiophenone, 3-(((5-hydroxy-3-(hydroxymethyl)-2-methyl-4-pyridinyl)methyl)amino)-, monohydrochloride
Basic information
- CAS
60888-98-4- Standard SMILES
Cc1ncc(O)c(CNC2=CCSC2=O)c1CO.Cl- InChIKey
BJHOMFRQQSMTQL-UHFFFAOYSA-N- Molecular formula
- C12H15ClN2O3S
- Average molar mass
- 302.78 g/mol
- Monoisotopic mass
- 302.0491912
Names & identifiers
- Preferred name
- 2(5H)-Thiophenone, 3-(((5-hydroxy-3-(hydroxymethyl)-2-methyl-4-pyridinyl)methyl)amino)-, monohydrochloride
- IUPAC
- 4-[[5-hydroxy-3-(hydroxymethyl)-2-methyl-4-pyridinyl]methylamino]-2H-thiophen-5-one;hydrochloride
Names & synonyms
Pyridoxal homocysteine thiolactone enamine hydrochloride2(5H)-Thiophenone, 3-(((5-hydroxy-3-(hydroxymethyl)-2-methyl-4-pyridinyl)methyl)amino)-, monohydrochloride60888-98-4DTXSID50209728RefChem:241819DTXCID001322193-({[5-Hydroxy-3-(hydroxymethyl)-2-methylpyridin-4-yl]methyl}amino)thiophen-2(5H)-one--hydrogen chloride (1/1)
Database identifiers
- CAS
60888-98-4- PubChem CID
- 3045501
- DTXSID
DTXSID50209728
Properties
Computed structural properties
- Topological polar surface area
- 108 Ų
- Hydrogen bond donors
- 4
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 4
- Heavy atoms
- 19
- Formal charge
- 0
- Complexity
- 348
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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