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

• ChemBase ID: 261373
• Molecular Formular: C9H10ClNO3
• Molecular Mass: 215.6336
• Monoisotopic Mass: 215.03492087
• SMILES: c1(C(=O)O)cc(c(nc1)OC(C)C)Cl
• Canonical SMILES: CC(Oc1ncc(cc1Cl)C(=O)O)C
• InChI: InChI=1S/C9H10ClNO3/c1-5(2)14-8-7(10)3-6(4-11-8)9(12)13/h3-5H,1-2H3,(H,12,13)
• InChIKey: PZDIVDDFLGKWID-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-6-(propan-2-yloxy)pyridine-3-carboxylic acid
• IUPAC Traditional name: 5-chloro-6-isopropoxypyridine-3-carboxylic acid
• Synonyms: 5-chloro-6-(propan-2-yloxy)pyridine-3-carboxylic acid

Database IDs

• MDL Number: MFCD09811921
• PubChem SID: 164317283
• PubChem CID: 18070582

CALCULATED PROPERTIES

• Acid pKa: 3.746881
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.47376707
• LogD (pH = 7.4): -1.0586436
• Log P: 2.2273703
• Molar Refractivity: 51.9062 cm^3
• Polarizability: 19.977497 Å^3
• Polar Surface Area: 59.42 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 171 - 173°C
• Hydrophobicity(logP): 2.917

Product Information

• Purity: 95%