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

• ChemBase ID: 118684
• Molecular Formular: C11H12N2O2
• Molecular Mass: 204.22518
• Monoisotopic Mass: 204.08987763
• SMILES: n1(cnc2c1cccc2)C(CC(=O)O)C
• Canonical SMILES: OC(=O)CC(n1cnc2c1cccc2)C
• InChI: InChI=1S/C11H12N2O2/c1-8(6-11(14)15)13-7-12-9-4-2-3-5-10(9)13/h2-5,7-8H,6H2,1H3,(H,14,15)
• InChIKey: KHIYKLPZLVFSAZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08143956
• PubChem SID: 162098727
• PubChem CID: 6486725

CALCULATED PROPERTIES

• Acid pKa: 4.4434566
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.5082376
• LogD (pH = 7.4): -0.98452044
• Log P: 0.6509926
• Molar Refractivity: 55.068 cm^3
• Polarizability: 22.516085 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.595

Product Information

• Purity: 95+%
• Salt Data: HCl