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

• ChemBase ID: 238255
• Molecular Formular: C9H11NO3
• Molecular Mass: 181.18854
• Monoisotopic Mass: 181.07389322
• SMILES: C(=O)(c1cc(ncc1)OC(C)C)O
• Canonical SMILES: CC(Oc1nccc(c1)C(=O)O)C
• InChI: InChI=1S/C9H11NO3/c1-6(2)13-8-5-7(9(11)12)3-4-10-8/h3-6H,1-2H3,(H,11,12)
• InChIKey: WLKDRXHGHKKQGI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(propan-2-yloxy)pyridine-4-carboxylic acid
• IUPAC Traditional name: 2-isopropoxypyridine-4-carboxylic acid
• Synonyms: 2-(propan-2-yloxy)pyridine-4-carboxylic acid

Database IDs

• MDL Number: MFCD09054678
• PubChem SID: 164294165
• PubChem CID: 17750933

CALCULATED PROPERTIES

• Acid pKa: 3.5711584
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.30098802
• LogD (pH = 7.4): -1.7299542
• Log P: 1.6233256
• Molar Refractivity: 47.1014 cm^3
• Polarizability: 18.002142 Å^3
• Polar Surface Area: 59.42 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 145 - 147°C
• Hydrophobicity(logP): 2.421

Product Information

• Purity: 95%