4-(1H-1,3-benzodiazol-2-yl)butanoic acid

• ChemBase ID: 13869
• Molecular Formular: C11H12N2O2
• Molecular Mass: 204.22518
• Monoisotopic Mass: 204.08987763
• SMILES: n1c([nH]c2c1cccc2)CCCC(=O)O
• Canonical SMILES: OC(=O)CCCc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C11H12N2O2/c14-11(15)7-3-6-10-12-8-4-1-2-5-9(8)13-10/h1-2,4-5H,3,6-7H2,(H,12,13)(H,14,15)
• InChIKey: ZDHBKJAJFVSOSF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1H-1,3-benzodiazol-2-yl)butanoic acid
• IUPAC Traditional name: 4-(1H-1,3-benzodiazol-2-yl)butanoic acid
• Synonyms: 4-(1H-benzo[d]imidazol-2-yl)butanoic acid; 4-(2-Benzimidazolyl)butyric acid; 4-(1H-benzimidazol-2-yl)butanoic acid

Database IDs

• CAS Number: 50365-32-7
• MDL Number: MFCD00178957
• PubChem SID: 160977176
• PubChem CID: 755565

CALCULATED PROPERTIES

• Acid pKa: 4.452323
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.44482043
• LogD (pH = 7.4): -1.100603
• Log P: 0.5978814
• Molar Refractivity: 54.9035 cm^3
• Polarizability: 22.515972 Å^3
• Polar Surface Area: 65.98 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.617
• Hydrophobicity(logP): 1.475

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%