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

• ChemBase ID: 235723
• Molecular Formular: C9H11NO3
• Molecular Mass: 181.18854
• Monoisotopic Mass: 181.07389322
• SMILES: c1(C(=O)O)c(OC(C)C)cccn1
• Canonical SMILES: CC(Oc1cccnc1C(=O)O)C
• InChI: InChI=1S/C9H11NO3/c1-6(2)13-7-4-3-5-10-8(7)9(11)12/h3-6H,1-2H3,(H,11,12)
• InChIKey: VEQBWSXCALLBKF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD13178184
• PubChem SID: 164291633
• PubChem CID: 61379977

CALCULATED PROPERTIES

• Acid pKa: 1.2359987
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.16365737
• LogD (pH = 7.4): -1.5644083
• Log P: 0.07477447
• Molar Refractivity: 46.4159 cm^3
• Polarizability: 18.00688 Å^3
• Polar Surface Area: 59.42 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 199 - 201°C
• Hydrophobicity(logP): 1.791

Product Information

• Purity: 95%