2-(6-chloropyridin-2-yl)-2-methylpropanoic acid

• ChemBase ID: 801412
• Molecular Formular: C9H10ClNO2
• Molecular Mass: 199.6342
• Monoisotopic Mass: 199.04000625
• SMILES: C(=O)(C(C)(C)c1nc(ccc1)Cl)O
• Canonical SMILES: OC(=O)C(c1cccc(n1)Cl)(C)C
• InChI: InChI=1S/C9H10ClNO2/c1-9(2,8(12)13)6-4-3-5-7(10)11-6/h3-5H,1-2H3,(H,12,13)
• InChIKey: DTPIFJAWMFEYJU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(6-chloropyridin-2-yl)-2-methylpropanoic acid
• IUPAC Traditional name: 2-(6-chloropyridin-2-yl)-2-methylpropanoic acid
• Synonyms: 2-(6-CHLOROPYRIDIN-2-YL)-2-METHYLPROPANOIC ACID

Database IDs

• CAS Number: 1260666-88-3

CALCULATED PROPERTIES

• Acid pKa: 3.4560502
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.66753405
• LogD (pH = 7.4): -0.68593675
• Log P: 2.7023945
• Molar Refractivity: 49.7783 cm^3
• Polarizability: 19.28733 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%