3-(1H-1,3-benzodiazol-1-yl)-2-methylpropanoic acid

• ChemBase ID: 11414
• Molecular Formular: C11H12N2O2
• Molecular Mass: 204.22518
• Monoisotopic Mass: 204.08987763
• SMILES: n1(cnc2c1cccc2)CC(C(=O)O)C
• Canonical SMILES: OC(=O)C(Cn1cnc2c1cccc2)C
• InChI: InChI=1S/C11H12N2O2/c1-8(11(14)15)6-13-7-12-9-4-2-3-5-10(9)13/h2-5,7-8H,6H2,1H3,(H,14,15)
• InChIKey: NIIJKDXDTQPYOQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1H-1,3-benzodiazol-1-yl)-2-methylpropanoic acid
• IUPAC Traditional name: 3-(1,3-benzodiazol-1-yl)-2-methylpropanoic acid
• Synonyms: 3-Benzoimidazol-1-yl-2-methyl-propionic acid; 3-(1H-benzimidazol-1-yl)-2-methylpropanoic acid

Database IDs

• CAS Number: 58555-21-8
• MDL Number: MFCD02737575
• PubChem SID: 160974721
• PubChem CID: 2911125

CALCULATED PROPERTIES

• Acid pKa: 4.408173
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.6152683
• LogD (pH = 7.4): -0.86638635
• Log P: 0.75704396
• Molar Refractivity: 55.2237 cm^3
• Polarizability: 22.516201 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.641
• Hydrophobicity(logP): 1.719

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%