3-methyl-2-(2-methyl-1H-1,3-benzodiazol-1-yl)butanoic acid

• ChemBase ID: 261154
• Molecular Formular: C13H16N2O2
• Molecular Mass: 232.27834
• Monoisotopic Mass: 232.12117776
• SMILES: n1(c(nc2c1cccc2)C)C(C(=O)O)C(C)C
• Canonical SMILES: CC(C(n1c(C)nc2c1cccc2)C(=O)O)C
• InChI: InChI=1S/C13H16N2O2/c1-8(2)12(13(16)17)15-9(3)14-10-6-4-5-7-11(10)15/h4-8,12H,1-3H3,(H,16,17)
• InChIKey: LBSTVAAYZYPZIB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09810504
• PubChem SID: 164317064
• PubChem CID: 18072302

CALCULATED PROPERTIES

• Acid pKa: 4.210133
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.0106875
• LogD (pH = 7.4): -0.114832506
• Log P: 1.0689514
• Molar Refractivity: 63.88 cm^3
• Polarizability: 26.121326 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 119 - 121°C
• Hydrophobicity(logP): 2.469

Product Information

• Purity: 95%