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

• ChemBase ID: 101082
• Molecular Formular: C5H7NOS
• Molecular Mass: 129.18018
• Monoisotopic Mass: 129.02483485
• SMILES: n1c(csc1C)CO
• Canonical SMILES: Cc1nc(cs1)CO
• InChI: InChI=1S/C5H7NOS/c1-4-6-5(2-7)3-8-4/h3,7H,2H2,1H3
• InChIKey: KRCIFTBSQKDYMH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 76632-23-0
• MDL Number: MFCD08703637
• PubChem SID: 162087248
• PubChem CID: 10582809

CALCULATED PROPERTIES

• Acid pKa: 13.945224
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.068668105
• LogD (pH = 7.4): 0.06921831
• Log P: 0.06922545
• Molar Refractivity: 32.0008 cm^3
• Polarizability: 12.368612 Å^3
• Polar Surface Area: 33.12 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.053

Product Information

• Purity: 95%; 97%