(4-methyl-1,3-thiazol-2-yl)methanol hydrochloride

• ChemBase ID: 55167
• Molecular Formular: C5H8ClNOS
• Molecular Mass: 165.64112
• Monoisotopic Mass: 165.00151256
• SMILES: s1cc(nc1CO)C.Cl
• Canonical SMILES: Cc1csc(n1)CO.Cl
• InChI: InChI=1S/C5H7NOS.ClH/c1-4-3-8-5(2-7)6-4;/h3,7H,2H2,1H3;1H
• InChIKey: BWINRNPFHWCVBG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-methyl-1,3-thiazol-2-yl)methanol hydrochloride
• IUPAC Traditional name: (4-methyl-1,3-thiazol-2-yl)methanol hydrochloride
• Synonyms: (4-Methyl-1,3-thiazol-2-yl)methanol hydrochloride

Database IDs

• CAS Number: 13750-63-5
• MDL Number: MFCD13857372
• PubChem SID: 162059930
• PubChem CID: 56773493

CALCULATED PROPERTIES

• Acid pKa: 13.736753
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.06914202
• LogD (pH = 7.4): 0.0692242
• Log P: 0.06922545
• Molar Refractivity: 32.0008 cm^3
• Polarizability: 12.369779 Å^3
• Polar Surface Area: 33.12 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false