3-(2-propyl-1H-1,3-benzodiazol-1-yl)propanoic acid hydrochloride

• ChemBase ID: 246078
• Molecular Formular: C13H17ClN2O2
• Molecular Mass: 268.73928
• Monoisotopic Mass: 268.09785547
• SMILES: n1(c(nc2c1cccc2)CCC)CCC(=O)O.Cl
• Canonical SMILES: CCCc1nc2c(n1CCC(=O)O)cccc2.Cl
• InChI: InChI=1S/C13H16N2O2.ClH/c1-2-5-12-14-10-6-3-4-7-11(10)15(12)9-8-13(16)17;/h3-4,6-7H,2,5,8-9H2,1H3,(H,16,17);1H
• InChIKey: DKDPXHNNRIJTNH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-propyl-1H-1,3-benzodiazol-1-yl)propanoic acid hydrochloride
• IUPAC Traditional name: 3-(2-propyl-1,3-benzodiazol-1-yl)propanoic acid hydrochloride
• Synonyms: 3-(2-propyl-1H-1,3-benzodiazol-1-yl)propanoic acid hydrochloride

Database IDs

• MDL Number: MFCD23144217
• PubChem SID: 164301988
• PubChem CID: 71757878

CALCULATED PROPERTIES

• Acid pKa: 4.5955224
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.1195077
• LogD (pH = 7.4): -0.094112985
• Log P: 1.160831
• Molar Refractivity: 64.3178 cm^3
• Polarizability: 26.121569 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 168 - 170°C
• Hydrophobicity(logP): 2.517

Product Information

• Purity: 95%