2-chloro-6-(dimethylamino)pyridine-3-carboxylic acid

• ChemBase ID: 73338
• Molecular Formular: C8H9ClN2O2
• Molecular Mass: 200.62226
• Monoisotopic Mass: 200.03525522
• SMILES: n1c(c(ccc1N(C)C)C(=O)O)Cl
• Canonical SMILES: CN(c1ccc(c(n1)Cl)C(=O)O)C
• InChI: InChI=1S/C8H9ClN2O2/c1-11(2)6-4-3-5(8(12)13)7(9)10-6/h3-4H,1-2H3,(H,12,13)
• InChIKey: KCELKMBUYRXARZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-6-(dimethylamino)pyridine-3-carboxylic acid
• IUPAC Traditional name: 2-chloro-6-(dimethylamino)pyridine-3-carboxylic acid
• Synonyms: 2-Chloro-6-(dimethylamino)pyridine-3-carboxylic acid; 3-Carboxy-2-chloro-6-(dimethylamino)pyridine; 2-Chloro-6-(dimethylamino)nicotinic acid

Database IDs

• MDL Number: MFCD01861973
• PubChem SID: 162038258
• PubChem CID: 2735729

CALCULATED PROPERTIES

• Acid pKa: 3.7145433
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.14909731
• LogD (pH = 7.4): -1.3621882
• Log P: 1.9398795
• Molar Refractivity: 51.7655 cm^3
• Polarizability: 18.626537 Å^3
• Polar Surface Area: 53.43 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Irritant/Store under Argon