2-(cyclopentylamino)pyridine-3-carbonitrile

• ChemBase ID: 28461
• Molecular Formular: C11H13N3
• Molecular Mass: 187.24102
• Monoisotopic Mass: 187.11094743
• SMILES: c1(c(C#N)cccn1)NC1CCCC1
• Canonical SMILES: N#Cc1cccnc1NC1CCCC1
• InChI: InChI=1S/C11H13N3/c12-8-9-4-3-7-13-11(9)14-10-5-1-2-6-10/h3-4,7,10H,1-2,5-6H2,(H,13,14)
• InChIKey: MLXRNSZZOUYFMZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(cyclopentylamino)pyridine-3-carbonitrile
• IUPAC Traditional name: 2-(cyclopentylamino)pyridine-3-carbonitrile
• Synonyms: 2-(Cyclopentylamino)nicotinonitrile

Database IDs

• MDL Number: MFCD09455269
• PubChem SID: 160991768
• PubChem CID: 17221181

CALCULATED PROPERTIES

• Acid pKa: 17.927048
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.0322843
• LogD (pH = 7.4): 2.0335903
• Log P: 2.033607
• Molar Refractivity: 56.5432 cm^3
• Polarizability: 20.880016 Å^3
• Polar Surface Area: 48.71 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.822

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%