2-(cyclopropylamino)pyridine-4-carbonitrile

• ChemBase ID: 247376
• Molecular Formular: C9H9N3
• Molecular Mass: 159.18786
• Monoisotopic Mass: 159.0796473
• SMILES: N#Cc1cc(NC2CC2)ncc1
• Canonical SMILES: N#Cc1ccnc(c1)NC1CC1
• InChI: InChI=1S/C9H9N3/c10-6-7-3-4-11-9(5-7)12-8-1-2-8/h3-5,8H,1-2H2,(H,11,12)
• InChIKey: GHJZSYNEMHNSQJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(cyclopropylamino)pyridine-4-carbonitrile
• IUPAC Traditional name: 2-(cyclopropylamino)pyridine-4-carbonitrile
• Synonyms: 2-(cyclopropylamino)pyridine-4-carbonitrile

Database IDs

• MDL Number: MFCD09943385
• PubChem SID: 164303286
• PubChem CID: 24704095

CALCULATED PROPERTIES

• Acid pKa: 19.854939
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.1441927
• LogD (pH = 7.4): 1.1444663
• Log P: 1.1444697
• Molar Refractivity: 47.3412 cm^3
• Polarizability: 17.194534 Å^3
• Polar Surface Area: 48.71 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.066

Product Information

• Purity: 95%