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

• ChemBase ID: 18188
• Molecular Formular: C12H14N2O2
• Molecular Mass: 218.25176
• Monoisotopic Mass: 218.1055277
• SMILES: n1(c(nc2c1cccc2)C)CC(C(=O)O)C
• Canonical SMILES: OC(=O)C(Cn1c(C)nc2c1cccc2)C
• InChI: InChI=1S/C12H14N2O2/c1-8(12(15)16)7-14-9(2)13-10-5-3-4-6-11(10)14/h3-6,8H,7H2,1-2H3,(H,15,16)
• InChIKey: NCUQGGHIAQQHRV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD07801122
• PubChem SID: 160981495
• PubChem CID: 6484149

CALCULATED PROPERTIES

• Acid pKa: 4.500448
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.41843483
• LogD (pH = 7.4): -0.7001656
• Log P: 0.4630999
• Molar Refractivity: 59.6644 cm^3
• Polarizability: 24.27876 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.973

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%