5-(5-chloro-1H-1,3-benzodiazol-2-yl)pentanoic acid hydrochloride

• ChemBase ID: 124261
• Molecular Formular: C12H14Cl2N2O2
• Molecular Mass: 289.15776
• Monoisotopic Mass: 288.04323306
• SMILES: n1c2c([nH]c1CCCCC(=O)O)ccc(c2)Cl.Cl
• Canonical SMILES: OC(=O)CCCCc1nc2c([nH]1)ccc(c2)Cl.Cl
• InChI: InChI=1S/C12H13ClN2O2.ClH/c13-8-5-6-9-10(7-8)15-11(14-9)3-1-2-4-12(16)17;/h5-7H,1-4H2,(H,14,15)(H,16,17);1H
• InChIKey: PEYQAGGSNAXXQO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(5-chloro-1H-1,3-benzodiazol-2-yl)pentanoic acid hydrochloride
• IUPAC Traditional name: 5-(5-chloro-1H-1,3-benzodiazol-2-yl)pentanoic acid hydrochloride
• Synonyms: 5-(5-chloro-1H-benzo[d]imidazol-2-yl)pentanoic acid hydrochloride

Database IDs

• PubChem SID: 162218614
• PubChem CID: 51051968

CALCULATED PROPERTIES

• Acid pKa: 4.230908
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.1817472
• LogD (pH = 7.4): -0.06397261
• Log P: 1.2610762
• Molar Refractivity: 64.3093 cm^3
• Polarizability: 26.157265 Å^3
• Polar Surface Area: 65.98 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: HCl