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

• ChemBase ID: 243370
• Molecular Formular: C9H11NO3
• Molecular Mass: 181.18854
• Monoisotopic Mass: 181.07389322
• SMILES: n1c(C(=O)O)cccc1OC(C)C
• Canonical SMILES: CC(Oc1cccc(n1)C(=O)O)C
• InChI: InChI=1S/C9H11NO3/c1-6(2)13-8-5-3-4-7(10-8)9(11)12/h3-6H,1-2H3,(H,11,12)
• InChIKey: JRSQAZFZVOWWTO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16697757
• PubChem SID: 164299280
• PubChem CID: 59323545

CALCULATED PROPERTIES

• Acid pKa: 3.730779
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.07858435
• LogD (pH = 7.4): -1.345509
• Log P: 2.0091758
• Molar Refractivity: 46.7294 cm^3
• Polarizability: 18.007816 Å^3
• Polar Surface Area: 59.42 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.421

Product Information

• Purity: 95%