4-(1-propyl-1H-1,3-benzodiazol-2-yl)butanoic acid hydrochloride

• ChemBase ID: 120875
• Molecular Formular: C14H19ClN2O2
• Molecular Mass: 282.76586
• Monoisotopic Mass: 282.11350554
• SMILES: n1c(n(c2c1cccc2)CCC)CCCC(=O)O.Cl
• Canonical SMILES: CCCn1c(CCCC(=O)O)nc2c1cccc2.Cl
• InChI: InChI=1S/C14H18N2O2.ClH/c1-2-10-16-12-7-4-3-6-11(12)15-13(16)8-5-9-14(17)18;/h3-4,6-7H,2,5,8-10H2,1H3,(H,17,18);1H
• InChIKey: REDHRKFEOUUZEQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1-propyl-1H-1,3-benzodiazol-2-yl)butanoic acid hydrochloride
• IUPAC Traditional name: 4-(1-propyl-1,3-benzodiazol-2-yl)butanoic acid hydrochloride
• Synonyms: 4-(1-propyl-1H-benzo[d]imidazol-2-yl)butanoic acid hydrochloride

Database IDs

• PubChem SID: 162215228
• PubChem CID: 56762058

CALCULATED PROPERTIES

• Acid pKa: 4.571035
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.7316682
• LogD (pH = 7.4): 0.12307169
• Log P: 1.8965149
• Molar Refractivity: 69.0728 cm^3
• Polarizability: 27.964003 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: HCl