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

• ChemBase ID: 115045
• Molecular Formular: C13H16N2O2
• Molecular Mass: 232.27834
• Monoisotopic Mass: 232.12117776
• SMILES: n1(c2c(nc1)cc(c(c2)C)C)C(CC(=O)O)C
• Canonical SMILES: CC(n1cnc2c1cc(C)c(c2)C)CC(=O)O
• InChI: InChI=1S/C13H16N2O2/c1-8-4-11-12(5-9(8)2)15(7-14-11)10(3)6-13(16)17/h4-5,7,10H,6H2,1-3H3,(H,16,17)
• InChIKey: PXDPLWVNVVSVAZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12429707
• PubChem SID: 162099810
• PubChem CID: 43536391

CALCULATED PROPERTIES

• Acid pKa: 4.613255
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.541867
• LogD (pH = 7.4): 0.42749354
• Log P: 1.6080921
• Molar Refractivity: 65.1504 cm^3
• Polarizability: 26.042227 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.401

Product Information

• Purity: 95+%