(2,6-dichloropyridin-4-yl)methanamine

• ChemBase ID: 92531
• Molecular Formular: C6H6Cl2N2
• Molecular Mass: 177.03124
• Monoisotopic Mass: 175.99080356
• SMILES: n1c(cc(cc1Cl)CN)Cl
• Canonical SMILES: NCc1cc(Cl)nc(c1)Cl
• InChI: InChI=1S/C6H6Cl2N2/c7-5-1-4(3-9)2-6(8)10-5/h1-2H,3,9H2
• InChIKey: LCVQJXXKYFOSGH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2,6-dichloropyridin-4-yl)methanamine
• IUPAC Traditional name: (2,6-dichloropyridin-4-yl)methanamine
• Synonyms: 2,6-Dichloropyridine-4-methylamine; 4-(Aminomethyl)-2,6-dichloropyridine 95%

Database IDs

• CAS Number: 88579-63-9
• MDL Number: MFCD06212867
• PubChem SID: 162079229
• PubChem CID: 11423886

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.3938692
• LogD (pH = 7.4): -0.13588612
• Log P: 1.5297855
• Molar Refractivity: 44.1067 cm^3
• Polarizability: 16.701834 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful