2-({[(6-chloropyridin-3-yl)methyl](methyl)amino}methyl)benzoic acid

• ChemBase ID: 729255
• Molecular Formular: C15H15ClN2O2
• Molecular Mass: 290.7448
• Monoisotopic Mass: 290.08220541
• SMILES: C(=O)(c1c(CN(Cc2cnc(Cl)cc2)C)cccc1)O
• Canonical SMILES: CN(Cc1ccccc1C(=O)O)Cc1ccc(nc1)Cl
• InChI: InChI=1S/C15H15ClN2O2/c1-18(9-11-6-7-14(16)17-8-11)10-12-4-2-3-5-13(12)15(19)20/h2-8H,9-10H2,1H3,(H,19,20)
• InChIKey: GBDRDWKEXCNXKW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({[(6-chloropyridin-3-yl)methyl](methyl)amino}methyl)benzoic acid
• IUPAC Traditional name: 2-({[(6-chloropyridin-3-yl)methyl](methyl)amino}methyl)benzoic acid
• Synonyms: 2-{[[(6-chloropyridin-3-yl)methyl](methyl)amino]methyl}benzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.293715
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.18136016
• LogD (pH = 7.4): 0.11577847
• Log P: 0.18081425
• Molar Refractivity: 80.1787 cm^3
• Polarizability: 30.325552 Å^3
• Polar Surface Area: 53.43 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.7
• LOG S: -3.63
• Polar Surface Area: 53.43 Å^2
• Rotatable Bonds: 5