2-(1H-1,3-benzodiazol-1-yl)butanoic acid

• ChemBase ID: 16604
• Molecular Formular: C11H12N2O2
• Molecular Mass: 204.22518
• Monoisotopic Mass: 204.08987763
• SMILES: c12n(C(C(=O)O)CC)cnc1cccc2
• Canonical SMILES: CCC(n1cnc2c1cccc2)C(=O)O
• InChI: InChI=1S/C11H12N2O2/c1-2-9(11(14)15)13-7-12-8-5-3-4-6-10(8)13/h3-7,9H,2H2,1H3,(H,14,15)
• InChIKey: ZEWUJLZQFQTWHE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1H-1,3-benzodiazol-1-yl)butanoic acid
• IUPAC Traditional name: 2-(1,3-benzodiazol-1-yl)butanoic acid
• Synonyms: 2-Benzoimidazol-1-yl-butyric acid

Database IDs

• MDL Number: MFCD07186321
• PubChem SID: 160979911
• PubChem CID: 3146117

CALCULATED PROPERTIES

• Acid pKa: 4.0646873
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.81743366
• LogD (pH = 7.4): -0.6611417
• Log P: 0.97371346
• Molar Refractivity: 54.9677 cm^3
• Polarizability: 22.51569 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false