2-(2-hydroxyphenyl)-1H-1,3-benzodiazole-6-carboxylic acid

• ChemBase ID: 73654
• Molecular Formular: C14H10N2O3
• Molecular Mass: 254.2408
• Monoisotopic Mass: 254.06914219
• SMILES: n1c(c2c(cccc2)O)[nH]c2cc(ccc12)C(=O)O
• Canonical SMILES: Oc1ccccc1c1nc2c([nH]1)cc(cc2)C(=O)O
• InChI: InChI=1S/C14H10N2O3/c17-12-4-2-1-3-9(12)13-15-10-6-5-8(14(18)19)7-11(10)16-13/h1-7,17H,(H,15,16)(H,18,19)
• InChIKey: AJQMSSZACZXILU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-hydroxyphenyl)-1H-1,3-benzodiazole-6-carboxylic acid
• IUPAC Traditional name: 2-(2-hydroxyphenyl)-3H-1,3-benzodiazole-5-carboxylic acid
• Synonyms: 2-(2-Hydroxyphenyl)-3H-benzimidazole-5-carboxylic acid

Database IDs

• CAS Number: 158040-76-7
• MDL Number: MFCD06660385
• PubChem SID: 162038573
• PubChem CID: 16740740

CALCULATED PROPERTIES

• Acid pKa: 3.202208
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.9920651
• LogD (pH = 7.4): -0.53866297
• Log P: 1.4928905
• Molar Refractivity: 79.3072 cm^3
• Polarizability: 27.847015 Å^3
• Polar Surface Area: 86.21 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful