potassium 2-(2-butyl-1H-1,3-benzodiazol-1-yl)acetate

• ChemBase ID: 232574
• Molecular Formular: C13H15KN2O2
• Molecular Mass: 270.3687
• Monoisotopic Mass: 270.07705941
• SMILES: n1(c(nc2c1cccc2)CCCC)CC(=O)[O-].[K+]
• Canonical SMILES: CCCCc1nc2c(n1CC(=O)[O-])cccc2.[K+]
• InChI: InChI=1S/C13H16N2O2.K/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);/q;+1/p-1
• InChIKey: DKPDFTNXNDXNKV-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: potassium 2-(2-butyl-1H-1,3-benzodiazol-1-yl)acetate
• IUPAC Traditional name: potassium 2-(2-butyl-1,3-benzodiazol-1-yl)acetate
• Synonyms: potassium (2-butyl-1H-benzimidazol-1-yl)acetate

Database IDs

• MDL Number: MFCD04617889
• PubChem SID: 164288484
• PubChem CID: 3428811

CALCULATED PROPERTIES

• Acid pKa: 4.25934
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.1914136
• LogD (pH = 7.4): -0.014776984
• Log P: 1.2579513
• Molar Refractivity: 75.0565 cm^3
• Polarizability: 26.012955 Å^3
• Polar Surface Area: 57.95 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.0090

Product Information

• Purity: 95%