2-(4-hydroxyphenyl)-1H-1,3-benzodiazole-6-carboxylic acid

• ChemBase ID: 73656
• Molecular Formular: C14H10N2O3
• Molecular Mass: 254.2408
• Monoisotopic Mass: 254.06914219
• SMILES: n1c(c2ccc(cc2)O)[nH]c2cc(ccc12)C(=O)O
• Canonical SMILES: Oc1ccc(cc1)c1nc2c([nH]1)cc(cc2)C(=O)O
• InChI: InChI=1S/C14H10N2O3/c17-10-4-1-8(2-5-10)13-15-11-6-3-9(14(18)19)7-12(11)16-13/h1-7,17H,(H,15,16)(H,18,19)
• InChIKey: BJNKGDUQIIAXNR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-hydroxyphenyl)-1H-1,3-benzodiazole-6-carboxylic acid
• IUPAC Traditional name: 2-(4-hydroxyphenyl)-3H-1,3-benzodiazole-5-carboxylic acid
• Synonyms: 2-(4-Hydroxyphenyl)-3H-benzimidazole-5-carboxylic acid; 4-(6-Carboxy-1H-benzimidazol-2-yl)phenol; 2-(4-Hydroxyphenyl)-1H-benzimidazole-6-carboxylic acid

Database IDs

• CAS Number: 174533-98-3
• MDL Number: MFCD06660386
• PubChem SID: 162038575
• PubChem CID: 5533146

CALCULATED PROPERTIES

• Acid pKa: 3.2209415
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.98949784
• LogD (pH = 7.4): -0.46829724
• Log P: 1.3118777
• Molar Refractivity: 79.3072 cm^3
• Polarizability: 27.839384 Å^3
• Polar Surface Area: 86.21 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful