2-(hydroxymethyl)-1,3-thiazole-4-carboxylic acid

• ChemBase ID: 287967
• Molecular Formular: C5H5NO3S
• Molecular Mass: 159.1631
• Monoisotopic Mass: 158.99901403
• SMILES: OCc1nc(cs1)C(=O)O
• Canonical SMILES: OCc1scc(n1)C(=O)O
• InChI: InChI=1S/C5H5NO3S/c7-1-4-6-3(2-10-4)5(8)9/h2,7H,1H2,(H,8,9)
• InChIKey: YCWNCBVSNHZJMF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(hydroxymethyl)-1,3-thiazole-4-carboxylic acid
• IUPAC Traditional name: 2-(hydroxymethyl)-1,3-thiazole-4-carboxylic acid
• Synonyms: 2-(Hydroxymethyl)thiazole-4-carboxylic acid

Database IDs

• CAS Number: 221322-09-4
• PubChem SID: 180673498
• PubChem CID: 23588131

CALCULATED PROPERTIES

• Acid pKa: 3.172887
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.3219457
• LogD (pH = 7.4): -3.468894
• Log P: -0.018711485
• Molar Refractivity: 34.2935 cm^3
• Polarizability: 13.146016 Å^3
• Polar Surface Area: 70.42 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%