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

• ChemBase ID: 55166
• Molecular Formular: C7H11Cl3N2
• Molecular Mass: 229.53464
• Monoisotopic Mass: 227.9987814
• SMILES: n1c(Cl)ccc(c1)CNC.Cl.Cl
• Canonical SMILES: CNCc1ccc(nc1)Cl.Cl.Cl
• InChI: InChI=1S/C7H9ClN2.2ClH/c1-9-4-6-2-3-7(8)10-5-6;;/h2-3,5,9H,4H2,1H3;2*1H
• InChIKey: UYIUFZOXQOQCNW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 120739-62-0
• MDL Number: MFCD19442229
• PubChem SID: 162059929
• PubChem CID: 54759004

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.960757
• LogD (pH = 7.4): -0.6059657
• Log P: 1.138144
• Molar Refractivity: 43.0152 cm^3
• Polarizability: 16.561577 Å^3
• Polar Surface Area: 24.92 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false