2-(cyclohexylamino)pyridine-3-carboxylic acid

• ChemBase ID: 49742
• Molecular Formular: C12H16N2O2
• Molecular Mass: 220.26764
• Monoisotopic Mass: 220.12117776
• SMILES: c1(c(C(=O)O)cccn1)NC1CCCCC1
• Canonical SMILES: OC(=O)c1cccnc1NC1CCCCC1
• InChI: InChI=1S/C12H16N2O2/c15-12(16)10-7-4-8-13-11(10)14-9-5-2-1-3-6-9/h4,7-9H,1-3,5-6H2,(H,13,14)(H,15,16)
• InChIKey: INQLAEJSGOOWOP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(cyclohexylamino)pyridine-3-carboxylic acid
• IUPAC Traditional name: 2-(cyclohexylamino)pyridine-3-carboxylic acid
• Synonyms: 2-(Cyclohexylamino)nicotinic acid

Database IDs

• CAS Number: 35812-43-2
• MDL Number: MFCD01711773
• PubChem SID: 162054505
• PubChem CID: 215537

CALCULATED PROPERTIES

• Acid pKa: 2.4950922
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.2549399
• LogD (pH = 7.4): 0.5355395
• Log P: 1.2727759
• Molar Refractivity: 62.6788 cm^3
• Polarizability: 23.228548 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