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

• ChemBase ID: 240294
• Molecular Formular: C9H11NO3
• Molecular Mass: 181.18854
• Monoisotopic Mass: 181.07389322
• SMILES: c1(C(=O)O)cc(OC(C)C)cnc1
• Canonical SMILES: CC(Oc1cncc(c1)C(=O)O)C
• InChI: InChI=1S/C9H11NO3/c1-6(2)13-8-3-7(9(11)12)4-10-5-8/h3-6H,1-2H3,(H,11,12)
• InChIKey: MAYWTKAKICFRKL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD14282014
• PubChem SID: 164296204
• PubChem CID: 44122626

CALCULATED PROPERTIES

• Acid pKa: 3.9725218
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.76054627
• LogD (pH = 7.4): -2.2703834
• Log P: 0.62307644
• Molar Refractivity: 46.7879 cm^3
• Polarizability: 17.999447 Å^3
• Polar Surface Area: 59.42 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 172 - 174°C
• Hydrophobicity(logP): 2.021

Product Information

• Purity: 95%