6-(2-methylpropoxy)pyridine-3-carboxylic acid

• ChemBase ID: 259457
• Molecular Formular: C10H13NO3
• Molecular Mass: 195.21512
• Monoisotopic Mass: 195.08954328
• SMILES: c1(C(=O)O)cnc(OCC(C)C)cc1
• Canonical SMILES: CC(COc1ccc(cn1)C(=O)O)C
• InChI: InChI=1S/C10H13NO3/c1-7(2)6-14-9-4-3-8(5-11-9)10(12)13/h3-5,7H,6H2,1-2H3,(H,12,13)
• InChIKey: IGGUZPKESUQARQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(2-methylpropoxy)pyridine-3-carboxylic acid
• IUPAC Traditional name: 6-(2-methylpropoxy)pyridine-3-carboxylic acid
• Synonyms: 6-(2-methylpropoxy)pyridine-3-carboxylic acid

Database IDs

• MDL Number: MFCD09811820
• PubChem SID: 164315367
• PubChem CID: 20120861

CALCULATED PROPERTIES

• Acid pKa: 3.7716546
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.36053264
• LogD (pH = 7.4): -1.182783
• Log P: 2.0942457
• Molar Refractivity: 51.6782 cm^3
• Polarizability: 19.8321 Å^3
• Polar Surface Area: 59.42 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 105 - 107°C
• Hydrophobicity(logP): 2.951

Product Information

• Purity: 95%