2-(cyclohexyloxy)pyridine-4-carboxylic acid

• ChemBase ID: 78435
• Molecular Formular: C12H15NO3
• Molecular Mass: 221.2524
• Monoisotopic Mass: 221.10519335
• SMILES: n1c(cc(cc1)C(=O)O)OC1CCCCC1
• Canonical SMILES: OC(=O)c1ccnc(c1)OC1CCCCC1
• InChI: InChI=1S/C12H15NO3/c14-12(15)9-6-7-13-11(8-9)16-10-4-2-1-3-5-10/h6-8,10H,1-5H2,(H,14,15)
• InChIKey: FSXGMVHSSOAENQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(cyclohexyloxy)pyridine-4-carboxylic acid
• IUPAC Traditional name: 2-(cyclohexyloxy)pyridine-4-carboxylic acid
• Synonyms: 2-(cyclohexyloxy)pyridine-4-carboxylic acid; 2-(Cyclohexyloxy)pyridine-4-carboxylic acid; 2-(Cyclohexyloxy)isonicotinic acid

Database IDs

• CAS Number: 1019353-19-5
• MDL Number: MFCD09258836
• PubChem SID: 162043202
• PubChem CID: 28375533

CALCULATED PROPERTIES

• Acid pKa: 3.571125
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.7248819
• LogD (pH = 7.4): -0.7040729
• Log P: 2.649213
• Molar Refractivity: 58.9482 cm^3
• Polarizability: 22.781195 Å^3
• Polar Surface Area: 59.42 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 123 - 125°C
• Hydrophobicity(logP): 3.614

Safety Information

• Storage Warning: Irritant/Store under Argon

Product Information

• Purity: 95%