2-chloro-6-(propan-2-yloxy)pyridine-4-carboxylic acid

• ChemBase ID: 180500
• Molecular Formular: C9H10ClNO3
• Molecular Mass: 215.6336
• Monoisotopic Mass: 215.03492087
• SMILES: C(=O)(c1cc(nc(c1)Cl)OC(C)C)O
• Canonical SMILES: CC(Oc1nc(Cl)cc(c1)C(=O)O)C
• InChI: InChI=1S/C9H10ClNO3/c1-5(2)14-8-4-6(9(12)13)3-7(10)11-8/h3-5H,1-2H3,(H,12,13)
• InChIKey: AYSKFVJOAFNZIV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-6-(propan-2-yloxy)pyridine-4-carboxylic acid
• IUPAC Traditional name: 2-chloro-6-isopropoxypyridine-4-carboxylic acid
• Synonyms: 2-Chloro-6-(1-methylethoxy)-isonicotinic acid

Database IDs

• CAS Number: 108994-42-9
• PubChem SID: 164236410
• PubChem CID: 43166551

CALCULATED PROPERTIES

• Acid pKa: 3.5490606
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.5030858
• LogD (pH = 7.4): -0.9125978
• Log P: 2.4475474
• Molar Refractivity: 52.9675 cm^3
• Polarizability: 20.005898 Å^3
• Polar Surface Area: 59.42 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true