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

• ChemBase ID: 10996
• Molecular Formular: C9H9ClN2O3
• Molecular Mass: 228.63236
• Monoisotopic Mass: 228.03016984
• SMILES: n1c([nH]c2c1cc(C(=O)O)cc2)CO.Cl
• Canonical SMILES: OCc1[nH]c2c(n1)cc(cc2)C(=O)O.Cl
• InChI: InChI=1S/C9H8N2O3.ClH/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);1H
• InChIKey: RYJIVFLZDLNRMU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(hydroxymethyl)-1H-1,3-benzodiazole-5-carboxylic acid hydrochloride
• IUPAC Traditional name: 2-(hydroxymethyl)-1H-1,3-benzodiazole-5-carboxylic acid hydrochloride
• Synonyms: 2-Hydroxymethyl-1H-benzoimidazole-5-carboxylic acid hydrochloride

Database IDs

• CAS Number: 247128-20-7
• MDL Number: MFCD00781818
• PubChem SID: 160974303
• PubChem CID: 11834417

CALCULATED PROPERTIES

• Acid pKa: 3.2334268
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.4827334
• LogD (pH = 7.4): -3.036299
• Log P: -0.3912387
• 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

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false