2-(cyclohexylamino)pyridine-4-carboxylic acid

• ChemBase ID: 49741
• Molecular Formular: C12H16N2O2
• Molecular Mass: 220.26764
• Monoisotopic Mass: 220.12117776
• SMILES: C(=O)(c1cc(ncc1)NC1CCCCC1)O
• Canonical SMILES: OC(=O)c1ccnc(c1)NC1CCCCC1
• InChI: InChI=1S/C12H16N2O2/c15-12(16)9-6-7-13-11(8-9)14-10-4-2-1-3-5-10/h6-8,10H,1-5H2,(H,13,14)(H,15,16)
• InChIKey: KEWFMSFLBGLGAE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(cyclohexylamino)pyridine-4-carboxylic acid
• IUPAC Traditional name: 2-(cyclohexylamino)pyridine-4-carboxylic acid
• Synonyms: 2-(Cyclohexylamino)isonicotinic acid

Database IDs

• CAS Number: 1019461-35-8
• MDL Number: MFCD11131952
• PubChem SID: 162054504
• PubChem CID: 28399933

CALCULATED PROPERTIES

• Acid pKa: 0.8869415
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.574636
• LogD (pH = 7.4): 0.26916307
• Log P: 0.5804313
• Molar Refractivity: 62.6788 cm^3
• Polarizability: 23.227678 Å^3
• Polar Surface Area: 62.22 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false