2-(propan-2-yl)-1H-1,3-benzodiazole-5-carboxylic acid

• ChemBase ID: 18643
• Molecular Formular: C11H12N2O2
• Molecular Mass: 204.22518
• Monoisotopic Mass: 204.08987763
• SMILES: n1c([nH]c2c1cc(C(=O)O)cc2)C(C)C
• Canonical SMILES: CC(c1[nH]c2c(n1)cc(cc2)C(=O)O)C
• InChI: InChI=1S/C11H12N2O2/c1-6(2)10-12-8-4-3-7(11(14)15)5-9(8)13-10/h3-6H,1-2H3,(H,12,13)(H,14,15)
• InChIKey: CTKJAGJXHFWLPG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(propan-2-yl)-1H-1,3-benzodiazole-5-carboxylic acid
• IUPAC Traditional name: 2-isopropyl-1H-1,3-benzodiazole-5-carboxylic acid
• Synonyms: 2-Isopropyl-1H-benzoimidazole-5-carboxylic acid

Database IDs

• CAS Number: 505078-93-3
• MDL Number: MFCD03042800
• PubChem SID: 160981950
• PubChem CID: 820745

CALCULATED PROPERTIES

• Acid pKa: 2.3326628
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.6182385
• LogD (pH = 7.4): -0.35286748
• Log P: 0.6766914
• Molar Refractivity: 55.8668 cm^3
• Polarizability: 22.413591 Å^3
• Polar Surface Area: 65.98 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false