4-(5-chloro-1H-1,3-benzodiazol-2-yl)butanoic acid

• ChemBase ID: 17777
• Molecular Formular: C11H11ClN2O2
• Molecular Mass: 238.67024
• Monoisotopic Mass: 238.05090528
• SMILES: c12c([nH]c(n1)CCCC(=O)O)ccc(c2)Cl
• Canonical SMILES: OC(=O)CCCc1nc2c([nH]1)ccc(c2)Cl
• InChI: InChI=1S/C11H11ClN2O2/c12-7-4-5-8-9(6-7)14-10(13-8)2-1-3-11(15)16/h4-6H,1-3H2,(H,13,14)(H,15,16)
• InChIKey: PUTVQEUMOTYCCR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(5-chloro-1H-1,3-benzodiazol-2-yl)butanoic acid
• IUPAC Traditional name: 4-(5-chloro-1H-1,3-benzodiazol-2-yl)butanoic acid
• Synonyms: 4-(5-Chloro-1H-benzoimidazol-2-yl)-butyric acid; 4-(5-chloro-1H-benzo[d]imidazol-2-yl)butanoic acid

Database IDs

• MDL Number: MFCD07186402
• PubChem SID: 160981084
• PubChem CID: 3164609

CALCULATED PROPERTIES

• Acid pKa: 4.0850325
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.79687136
• LogD (pH = 7.4): -0.7673555
• Log P: 1.0428847
• Molar Refractivity: 59.7083 cm^3
• Polarizability: 24.397787 Å^3
• Polar Surface Area: 65.98 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false