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

• ChemBase ID: 307833
• Molecular Formular: C14H18N2O2
• Molecular Mass: 246.30492
• Monoisotopic Mass: 246.13682783
• SMILES: n1(c(nc2c1cccc2)CCCC)C(C(=O)O)C
• Canonical SMILES: CCCCc1nc2c(n1C(C(=O)O)C)cccc2
• InChI: InChI=1S/C14H18N2O2/c1-3-4-9-13-15-11-7-5-6-8-12(11)16(13)10(2)14(17)18/h5-8,10H,3-4,9H2,1-2H3,(H,17,18)
• InChIKey: LOBBYRADWOPOQD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 892240-97-0
• MDL Number: MFCD08691688

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.7693453
• LogD (pH = 7.4): 0.5477289
• Log P: 1.8378509
• Molar Refractivity: 68.7133 cm^3
• Polarizability: 27.964619 Å^3
• Polar Surface Area: 55.12 Å^2