[(6-chloropyridin-3-yl)methyl](cyano)amine

• ChemBase ID: 59069
• Molecular Formular: C7H6ClN3
• Molecular Mass: 167.59564
• Monoisotopic Mass: 167.02502489
• SMILES: C(#N)NCc1cnc(Cl)cc1
• Canonical SMILES: N#CNCc1ccc(nc1)Cl
• InChI: InChI=1S/C7H6ClN3/c8-7-2-1-6(4-11-7)3-10-5-9/h1-2,4,10H,3H2
• InChIKey: AFEAKGRUQYCVME-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(6-chloropyridin-3-yl)methyl](cyano)amine
• IUPAC Traditional name: [(6-chloropyridin-3-yl)methyl](cyano)amine
• Synonyms: [(6-Chloropyridin-3-yl)methyl]cyanamide

Database IDs

• MDL Number: MFCD17267869
• PubChem SID: 162063832
• PubChem CID: 51342138

CALCULATED PROPERTIES

• Acid pKa: 10.601278
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.1186597
• LogD (pH = 7.4): 1.1186606
• Log P: 1.1186606
• Molar Refractivity: 43.9741 cm^3
• Polarizability: 16.054468 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