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

• ChemBase ID: 264315
• Molecular Formular: C9H10ClNO3
• Molecular Mass: 215.6336
• Monoisotopic Mass: 215.03492087
• SMILES: c1(nc(OC(C)C)ccc1Cl)C(=O)O
• Canonical SMILES: CC(Oc1ccc(c(n1)C(=O)O)Cl)C
• InChI: InChI=1S/C9H10ClNO3/c1-5(2)14-7-4-3-6(10)8(11-7)9(12)13/h3-5H,1-2H3,(H,12,13)
• InChIKey: LKNLOUOTPLJHRS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-6-(propan-2-yloxy)pyridine-2-carboxylic acid
• IUPAC Traditional name: 3-chloro-6-isopropoxypyridine-2-carboxylic acid
• Synonyms: 3-chloro-6-(propan-2-yloxy)pyridine-2-carboxylic acid

Database IDs

• MDL Number: MFCD11147628
• PubChem SID: 164320225
• PubChem CID: 28491284

CALCULATED PROPERTIES

• Acid pKa: 3.189194
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.3143369
• LogD (pH = 7.4): -0.83617383
• Log P: 2.6132205
• Molar Refractivity: 51.5342 cm^3
• Polarizability: 19.975002 Å^3
• Polar Surface Area: 59.42 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 70 - 72°C
• Hydrophobicity(logP): 2.547

Product Information

• Purity: 95%