2-amino-6-chloro-4-(cyanomethyl)pyridine-3,5-dicarbonitrile

• ChemBase ID: 84200
• Molecular Formular: C9H4ClN5
• Molecular Mass: 217.61456
• Monoisotopic Mass: 217.01552283
• SMILES: n1c(c(c(c(c1Cl)C#N)CC#N)C#N)N
• Canonical SMILES: N#CCc1c(C#N)c(N)nc(c1C#N)Cl
• InChI: InChI=1S/C9H4ClN5/c10-8-6(3-12)5(1-2-11)7(4-13)9(14)15-8/h1H2,(H2,14,15)
• InChIKey: OJWPYQNAVPIGTJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-6-chloro-4-(cyanomethyl)pyridine-3,5-dicarbonitrile
• IUPAC Traditional name: 2-amino-6-chloro-4-(cyanomethyl)pyridine-3,5-dicarbonitrile
• Synonyms: 2-amino-6-chloro-4-(cyanomethyl)pyridine-3,5-dicarbonitrile

Database IDs

• CAS Number: 19858-57-2
• MDL Number: MFCD00831530
• PubChem SID: 162071316
• PubChem CID: 332938

CALCULATED PROPERTIES

• Acid pKa: 9.820418
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.7531956
• LogD (pH = 7.4): 0.75157154
• Log P: 0.7532163
• Molar Refractivity: 56.5112 cm^3
• Polarizability: 19.804823 Å^3
• Polar Surface Area: 110.28 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.602

Product Information

• Purity: 95%