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

• ChemBase ID: 28139
• Molecular Formular: C13H16N2O2
• Molecular Mass: 232.27834
• Monoisotopic Mass: 232.12117776
• SMILES: c1(n(c2c(n1)cccc2)CC(=O)O)CC(C)C
• Canonical SMILES: OC(=O)Cn1c(CC(C)C)nc2c1cccc2
• InChI: InChI=1S/C13H16N2O2/c1-9(2)7-12-14-10-5-3-4-6-11(10)15(12)8-13(16)17/h3-6,9H,7-8H2,1-2H3,(H,16,17)
• InChIKey: WVTDHCOOWHHKHF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(2-methylpropyl)-1H-1,3-benzodiazol-1-yl]acetic acid
• IUPAC Traditional name: [2-(2-methylpropyl)-1,3-benzodiazol-1-yl]acetic acid
• Synonyms: (2-Isobutyl-1H-benzimidazol-1-yl)acetic acid; 2-(2-isobutyl-1H-benzo[d]imidazol-1-yl)acetic acid

Database IDs

• MDL Number: MFCD05838262
• PubChem SID: 160991446
• PubChem CID: 1266499

CALCULATED PROPERTIES

• Acid pKa: 4.2585673
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.0389858
• LogD (pH = 7.4): -0.18114845
• Log P: 1.107727
• Molar Refractivity: 64.167 cm^3
• Polarizability: 26.121153 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false