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

• ChemBase ID: 91370
• Molecular Formular: C11H12N2O2
• Molecular Mass: 204.22518
• Monoisotopic Mass: 204.08987763
• SMILES: n1(cnc2ccccc12)CCCC(=O)O
• Canonical SMILES: OC(=O)CCCn1cnc2c1cccc2
• InChI: InChI=1S/C11H12N2O2/c14-11(15)6-3-7-13-8-12-9-4-1-2-5-10(9)13/h1-2,4-5,8H,3,6-7H2,(H,14,15)
• InChIKey: UZPPPCKAOWOOBS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 436091-31-5
• MDL Number: MFCD03053558
• PubChem SID: 162078069
• PubChem CID: 1133672

CALCULATED PROPERTIES

• Acid pKa: 4.4763503
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.39196625
• LogD (pH = 7.4): -1.0904986
• Log P: 0.52826333
• Molar Refractivity: 55.4042 cm^3
• Polarizability: 22.51623 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.713
• Hydrophobicity(logP): 1.546

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95%; 95+%