(5-chloropyridin-2-yl)methanamine dihydrochloride

• ChemBase ID: 90457
• Molecular Formular: C6H9Cl3N2
• Molecular Mass: 215.50806
• Monoisotopic Mass: 213.98313134
• SMILES: n1c(ccc(c1)Cl)CN.Cl.Cl
• Canonical SMILES: NCc1ccc(cn1)Cl.Cl.Cl
• InChI: InChI=1S/C6H7ClN2.2ClH/c7-5-1-2-6(3-8)9-4-5;;/h1-2,4H,3,8H2;2*1H
• InChIKey: BRTYTQGZXSSMJL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5-chloropyridin-2-yl)methanamine dihydrochloride
• IUPAC Traditional name: (5-chloropyridin-2-yl)methanamine dihydrochloride
• Synonyms: (5-Chloropyridin-2-yl)methylamine dihydrochloride; 2-(Aminomethyl)-5-chloropyridine dihydrochloride

Database IDs

• MDL Number: MFCD16872047
• PubChem SID: 162077264
• PubChem CID: 51342012

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.1477103
• LogD (pH = 7.4): -0.5593929
• Log P: 0.5668584
• Molar Refractivity: 36.6571 cm^3
• Polarizability: 14.677322 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Corrosive/Harmful/Keep Cold/Store under Argon