5-chloro-6-{[1-(pyridin-3-yl)ethyl]amino}pyridine-3-carboxylic acid

• ChemBase ID: 268179
• Molecular Formular: C13H12ClN3O2
• Molecular Mass: 277.70628
• Monoisotopic Mass: 277.06180432
• SMILES: c1(C(=O)O)cc(c(nc1)NC(c1cnccc1)C)Cl
• Canonical SMILES: Clc1cc(cnc1NC(c1cccnc1)C)C(=O)O
• InChI: InChI=1S/C13H12ClN3O2/c1-8(9-3-2-4-15-6-9)17-12-11(14)5-10(7-16-12)13(18)19/h2-8H,1H3,(H,16,17)(H,18,19)
• InChIKey: QVOXWLQIZNLKKL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-6-{[1-(pyridin-3-yl)ethyl]amino}pyridine-3-carboxylic acid
• IUPAC Traditional name: 5-chloro-6-{[1-(pyridin-3-yl)ethyl]amino}pyridine-3-carboxylic acid
• Synonyms: 5-chloro-6-{[1-(pyridin-3-yl)ethyl]amino}pyridine-3-carboxylic acid

Database IDs

• MDL Number: MFCD12679023
• PubChem SID: 164324089
• PubChem CID: 43523836

CALCULATED PROPERTIES

• Acid pKa: 1.9011377
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.40468213
• LogD (pH = 7.4): -1.1262021
• Log P: 0.6468862
• Molar Refractivity: 73.3439 cm^3
• Polarizability: 27.211864 Å^3
• Polar Surface Area: 75.11 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 184 - 186°C
• Hydrophobicity(logP): 2.347

Product Information

• Purity: 95%