2-(cyclohexylamino)pyridine-3-carbonitrile

• ChemBase ID: 28462
• Molecular Formular: C12H15N3
• Molecular Mass: 201.2676
• Monoisotopic Mass: 201.1265975
• SMILES: c1(c(C#N)cccn1)NC1CCCCC1
• Canonical SMILES: N#Cc1cccnc1NC1CCCCC1
• InChI: InChI=1S/C12H15N3/c13-9-10-5-4-8-14-12(10)15-11-6-2-1-3-7-11/h4-5,8,11H,1-3,6-7H2,(H,14,15)
• InChIKey: UCVVPEUOVNJIJP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(cyclohexylamino)pyridine-3-carbonitrile
• IUPAC Traditional name: 2-(cyclohexylamino)pyridine-3-carbonitrile
• Synonyms: 2-(Cyclohexylamino)nicotinonitrile

Database IDs

• CAS Number: 77276-34-7
• MDL Number: MFCD09426708
• PubChem SID: 160991769
• PubChem CID: 12818653

CALCULATED PROPERTIES

• Acid pKa: 17.927048
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.476853
• LogD (pH = 7.4): 2.4781592
• Log P: 2.4781759
• Molar Refractivity: 61.1442 cm^3
• Polarizability: 22.722948 Å^3
• Polar Surface Area: 48.71 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%