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

• ChemBase ID: 120876
• Molecular Formular: C15H21ClN2O2
• Molecular Mass: 296.79244
• Monoisotopic Mass: 296.1291556
• SMILES: n1c(n(c2c1cccc2)CCC)CCCCC(=O)O.Cl
• Canonical SMILES: CCCn1c(CCCCC(=O)O)nc2c1cccc2.Cl
• InChI: InChI=1S/C15H20N2O2.ClH/c1-2-11-17-13-8-4-3-7-12(13)16-14(17)9-5-6-10-15(18)19;/h3-4,7-8H,2,5-6,9-11H2,1H3,(H,18,19);1H
• InChIKey: JEXXUEOZAYNQIF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162215229
• PubChem CID: 56762087

CALCULATED PROPERTIES

• Acid pKa: 4.419188
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.7558436
• LogD (pH = 7.4): 0.5395419
• Log P: 1.8170725
• Molar Refractivity: 73.6738 cm^3
• Polarizability: 29.727945 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: HCl