2-chloro-6-(dimethylamino)pyridine-4-carboxylic acid

• ChemBase ID: 273522
• Molecular Formular: C8H9ClN2O2
• Molecular Mass: 200.62226
• Monoisotopic Mass: 200.03525522
• SMILES: n1c(cc(C(=O)O)cc1Cl)N(C)C
• Canonical SMILES: Clc1nc(cc(c1)C(=O)O)N(C)C
• InChI: InChI=1S/C8H9ClN2O2/c1-11(2)7-4-5(8(12)13)3-6(9)10-7/h3-4H,1-2H3,(H,12,13)
• InChIKey: FZGKYBLWJTYHTF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-6-(dimethylamino)pyridine-4-carboxylic acid
• IUPAC Traditional name: 2-chloro-6-(dimethylamino)pyridine-4-carboxylic acid
• Synonyms: 2-chloro-6-(dimethylamino)pyridine-4-carboxylic acid

Database IDs

• MDL Number: MFCD11214889
• PubChem SID: 164329432
• PubChem CID: 21430354

CALCULATED PROPERTIES

• Acid pKa: 4.322029
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.7358256
• LogD (pH = 7.4): -1.0070406
• Log P: 1.9398795
• Molar Refractivity: 51.7655 cm^3
• Polarizability: 18.610516 Å^3
• Polar Surface Area: 53.43 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 194 - 196°C
• Hydrophobicity(logP): 2.261

Product Information

• Purity: 95%