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

• ChemBase ID: 73653
• Molecular Formular: C14H10N2O3
• Molecular Mass: 254.2408
• Monoisotopic Mass: 254.06914219
• SMILES: n1c(c2cc(ccc2)O)[nH]c2cc(ccc12)C(=O)O
• Canonical SMILES: Oc1cccc(c1)c1nc2c([nH]1)cc(cc2)C(=O)O
• InChI: InChI=1S/C14H10N2O3/c17-10-3-1-2-8(6-10)13-15-11-5-4-9(14(18)19)7-12(11)16-13/h1-7,17H,(H,15,16)(H,18,19)
• InChIKey: OZOFWYFYRJAFQH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 550300-30-6
• MDL Number: MFCD06660384
• PubChem SID: 162038572
• PubChem CID: 1535811

CALCULATED PROPERTIES

• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 3.2157054
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.99052995
• LogD (pH = 7.4): -0.49481556
• Log P: 1.3664471
• Molar Refractivity: 79.3072 cm^3
• Polarizability: 27.842957 Å^3
• Polar Surface Area: 86.21 Å^2

PROPERTIES

Safety Information

• Storage Warning: Harmful