2-(2-butyl-1H-1,3-benzodiazol-1-yl)acetic acid

• ChemBase ID: 11583
• Molecular Formular: C13H16N2O2
• Molecular Mass: 232.27834
• Monoisotopic Mass: 232.12117776
• SMILES: n1(c(nc2c1cccc2)CCCC)CC(=O)O
• Canonical SMILES: CCCCc1nc2c(n1CC(=O)O)cccc2
• InChI: InChI=1S/C13H16N2O2/c1-2-3-8-12-14-10-6-4-5-7-11(10)15(12)9-13(16)17/h4-7H,2-3,8-9H2,1H3,(H,16,17)
• InChIKey: KTWJTCCDVNQGKN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-butyl-1H-1,3-benzodiazol-1-yl)acetic acid
• IUPAC Traditional name: (2-butyl-1,3-benzodiazol-1-yl)acetic acid
• Synonyms: (2-Butyl-benzoimidazol-1-yl)-acetic acid

Database IDs

• CAS Number: 138992-92-4
• MDL Number: MFCD03445306
• PubChem SID: 160974890
• PubChem CID: 2772534

CALCULATED PROPERTIES

• Acid pKa: 4.25934
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.1914136
• LogD (pH = 7.4): -0.014776984
• Log P: 1.2579513
• Molar Refractivity: 64.2194 cm^3
• Polarizability: 26.121187 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false