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

• ChemBase ID: 258275
• Molecular Formular: C12H14N2O2
• Molecular Mass: 218.25176
• Monoisotopic Mass: 218.1055277
• SMILES: n1(cnc2c1cccc2)C(C(=O)O)C(C)C
• Canonical SMILES: CC(C(n1cnc2c1cccc2)C(=O)O)C
• InChI: InChI=1S/C12H14N2O2/c1-8(2)11(12(15)16)14-7-13-9-5-3-4-6-10(9)14/h3-8,11H,1-2H3,(H,15,16)
• InChIKey: WOKGHWATADTGIN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09808264
• PubChem SID: 164314185
• PubChem CID: 18072725

CALCULATED PROPERTIES

• Acid pKa: 4.127869
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.2056482
• LogD (pH = 7.4): -0.27625126
• Log P: 1.3606306
• Molar Refractivity: 59.4393 cm^3
• Polarizability: 24.358463 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 209 - 211°C
• Hydrophobicity(logP): 2.42

Product Information

• Purity: 95%