6-(cyclohexyloxy)pyridine-2-carboxylic acid

• ChemBase ID: 87356
• Molecular Formular: C12H15NO3
• Molecular Mass: 221.2524
• Monoisotopic Mass: 221.10519335
• SMILES: n1c(cccc1OC1CCCCC1)C(=O)O
• Canonical SMILES: OC(=O)c1cccc(n1)OC1CCCCC1
• InChI: InChI=1S/C12H15NO3/c14-12(15)10-7-4-8-11(13-10)16-9-5-2-1-3-6-9/h4,7-9H,1-3,5-6H2,(H,14,15)
• InChIKey: MKFYNAVRSMQWBY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(cyclohexyloxy)pyridine-2-carboxylic acid
• IUPAC Traditional name: 6-(cyclohexyloxy)pyridine-2-carboxylic acid
• Synonyms: 1-(6-Carboxypyridin-2-yloxy)cyclohexane; 6-(Cyclohexyloxy)pyridine-2-carboxylic acid

Database IDs

• PubChem SID: 162104477
• PubChem CID: 51063764

CALCULATED PROPERTIES

• Acid pKa: 3.72888
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.1044344
• LogD (pH = 7.4): -0.3196447
• Log P: 3.0350635
• Molar Refractivity: 58.5762 cm^3
• Polarizability: 22.786953 Å^3
• Polar Surface Area: 59.42 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant/Store under Argon