2-[2-(2-methylpropyl)-1H-1,3-benzodiazol-1-yl]propanoic acid

• ChemBase ID: 307834
• Molecular Formular: C14H18N2O2
• Molecular Mass: 246.30492
• Monoisotopic Mass: 246.13682783
• SMILES: n1(c(nc2c1cccc2)CC(C)C)C(C(=O)O)C
• Canonical SMILES: CC(Cc1nc2c(n1C(C(=O)O)C)cccc2)C
• InChI: InChI=1S/C14H18N2O2/c1-9(2)8-13-15-11-6-4-5-7-12(11)16(13)10(3)14(17)18/h4-7,9-10H,8H2,1-3H3,(H,17,18)
• InChIKey: XXBJTNCYZOPXBL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(2-methylpropyl)-1H-1,3-benzodiazol-1-yl]propanoic acid
• IUPAC Traditional name: 2-[2-(2-methylpropyl)-1,3-benzodiazol-1-yl]propanoic acid
• Synonyms: 2-(2-isobutyl-1H-benzimidazol-1-yl)propanoic acid

Database IDs

• CAS Number: 892241-05-3
• MDL Number: MFCD08691689

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.6170818
• LogD (pH = 7.4): 0.38168812
• Log P: 1.6878896
• Molar Refractivity: 68.6609 cm^3
• Polarizability: 27.964584 Å^3
• Polar Surface Area: 55.12 Å^2