2-[3-(propan-2-yloxy)phenyl]-1H-1,3-benzodiazole-5-carboxylic acid

• ChemBase ID: 77061
• Molecular Formular: C17H16N2O3
• Molecular Mass: 296.32054
• Monoisotopic Mass: 296.11609238
• SMILES: [nH]1c2ccc(cc2nc1c1cccc(c1)OC(C)C)C(=O)O
• Canonical SMILES: CC(Oc1cccc(c1)c1nc2c([nH]1)ccc(c2)C(=O)O)C
• InChI: InChI=1S/C17H16N2O3/c1-10(2)22-13-5-3-4-11(8-13)16-18-14-7-6-12(17(20)21)9-15(14)19-16/h3-10H,1-2H3,(H,18,19)(H,20,21)
• InChIKey: JIOOEKLHDCSSEV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(propan-2-yloxy)phenyl]-1H-1,3-benzodiazole-5-carboxylic acid
• IUPAC Traditional name: 2-(3-isopropoxyphenyl)-1H-1,3-benzodiazole-5-carboxylic acid
• Synonyms: 2-(3-Isopropoxyphenyl)-1H-benzimidazole-5-carboxylic acid

Database IDs

• PubChem SID: 162103883
• PubChem CID: 26370450

CALCULATED PROPERTIES

• Acid pKa: 2.3293517
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.8709759
• LogD (pH = 7.4): 0.42760178
• Log P: 2.2118127
• Molar Refractivity: 92.9569 cm^3
• Polarizability: 33.44611 Å^3
• Polar Surface Area: 75.21 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant