4-(5,6-dimethyl-1H-1,3-benzodiazol-1-yl)butanoic acid

• ChemBase ID: 115047
• Molecular Formular: C13H16N2O2
• Molecular Mass: 232.27834
• Monoisotopic Mass: 232.12117776
• SMILES: n1c2c(n(c1)CCCC(=O)O)cc(c(c2)C)C
• Canonical SMILES: Cc1cc2c(cc1C)ncn2CCCC(=O)O
• InChI: InChI=1S/C13H16N2O2/c1-9-6-11-12(7-10(9)2)15(8-14-11)5-3-4-13(16)17/h6-8H,3-5H2,1-2H3,(H,16,17)
• InChIKey: SDSUFHKARUNOQX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(5,6-dimethyl-1H-1,3-benzodiazol-1-yl)butanoic acid
• IUPAC Traditional name: 4-(5,6-dimethyl-1,3-benzodiazol-1-yl)butanoic acid
• Synonyms: 4-(5,6-dimethyl-1H-benzimidazol-1-yl)butanoic acid; 4-(5,6-dimethyl-1H-1,3-benzodiazol-1-yl)butanoic acid

Database IDs

• MDL Number: MFCD09808729
• PubChem SID: 162099811
• PubChem CID: 20119308

CALCULATED PROPERTIES

• Acid pKa: 4.4401145
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.3715818
• LogD (pH = 7.4): 0.27495947
• Log P: 1.4394255
• Molar Refractivity: 65.4866 cm^3
• Polarizability: 26.042376 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.381
• Hydrophobicity(logP): 2.494

Product Information

• Purity: 95%; 95+%