2-(hydroxymethyl)-1H-1,3-benzodiazole-5-carboxylic acid

• ChemBase ID: 283877
• Molecular Formular: C9H8N2O3
• Molecular Mass: 192.17142
• Monoisotopic Mass: 192.05349213
• SMILES: n1c([nH]c2c1cc(C(=O)O)cc2)CO
• Canonical SMILES: OCc1[nH]c2c(n1)cc(cc2)C(=O)O
• InChI: InChI=1S/C9H8N2O3/c12-4-8-10-6-2-1-5(9(13)14)3-7(6)11-8/h1-3,12H,4H2,(H,10,11)(H,13,14)
• InChIKey: LIBZUTVUUNNXNP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(hydroxymethyl)-1H-1,3-benzodiazole-5-carboxylic acid
• IUPAC Traditional name: 2-(hydroxymethyl)-1H-1,3-benzodiazole-5-carboxylic acid
• Synonyms: 2-(hydroxymethyl)-1H-1,3-benzodiazole-5-carboxylic acid; 2-(hydroxymethyl)-1H-benzimidazole-5-carboxylic acid

Database IDs

• CAS Number: 247128-20-7
• MDL Number: MFCD00809931
• PubChem SID: 180669408
• PubChem CID: 768518

CALCULATED PROPERTIES

• Acid pKa: 3.2334268
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.6600168
• LogD (pH = 7.4): -3.113643
• Log P: -0.45190254
• Molar Refractivity: 48.3676 cm^3
• Polarizability: 19.445808 Å^3
• Polar Surface Area: 86.21 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.595

Product Information

• Purity: 95%