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

• ChemBase ID: 120277
• Molecular Formular: C9H11NO3
• Molecular Mass: 181.18854
• Monoisotopic Mass: 181.07389322
• SMILES: c1(C(=O)O)cnc(OC(C)C)cc1
• Canonical SMILES: CC(Oc1ccc(cn1)C(=O)O)C
• InChI: InChI=1S/C9H11NO3/c1-6(2)13-8-4-3-7(5-10-8)9(11)12/h3-6H,1-2H3,(H,11,12)
• InChIKey: OOIMOWCIYNEWCF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09811743
• PubChem SID: 162214630
• PubChem CID: 18625738

CALCULATED PROPERTIES

• Acid pKa: 3.7709703
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.11079657
• LogD (pH = 7.4): -1.6538918
• Log P: 1.6233256
• Molar Refractivity: 47.1014 cm^3
• Polarizability: 18.001608 Å^3
• Polar Surface Area: 59.42 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 122 - 124°C
• Hydrophobicity(logP): 2.421

Product Information

• Purity: 95%
• Classification: Derivatives & analogs of Natural Compounds