3-(5,6-dimethyl-1H-1,3-benzodiazol-1-yl)-2-methylpropanoic acid

• ChemBase ID: 115046
• Molecular Formular: C13H16N2O2
• Molecular Mass: 232.27834
• Monoisotopic Mass: 232.12117776
• SMILES: n1(c2c(nc1)cc(c(c2)C)C)CC(C(=O)O)C
• Canonical SMILES: OC(=O)C(Cn1cnc2c1cc(C)c(c2)C)C
• InChI: InChI=1S/C13H16N2O2/c1-8-4-11-12(5-9(8)2)15(7-14-11)6-10(3)13(16)17/h4-5,7,10H,6H2,1-3H3,(H,16,17)
• InChIKey: MMEILEAEOHKIIF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(5,6-dimethyl-1H-1,3-benzodiazol-1-yl)-2-methylpropanoic acid
• IUPAC Traditional name: 3-(5,6-dimethyl-1,3-benzodiazol-1-yl)-2-methylpropanoic acid
• Synonyms: 3-(5,6-dimethyl-1H-benzimidazol-1-yl)-2-methylpropanoic acid

Database IDs

• MDL Number: MFCD12430114
• PubChem SID: 162100290
• PubChem CID: 43538174

CALCULATED PROPERTIES

• Acid pKa: 4.57508
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.656803
• LogD (pH = 7.4): 0.5592536
• Log P: 1.7229878
• Molar Refractivity: 65.3061 cm^3
• Polarizability: 26.042345 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.309

Product Information

• Purity: 95+%