(3,6-dichloropyridin-2-yl)methanamine

• ChemBase ID: 813707
• Molecular Formular: C6H6Cl2N2
• Molecular Mass: 177.03124
• Monoisotopic Mass: 175.99080356
• SMILES: C(N)c1nc(ccc1Cl)Cl
• Canonical SMILES: NCc1nc(Cl)ccc1Cl
• InChI: InChI=1S/C6H6Cl2N2/c7-4-1-2-6(8)10-5(4)3-9/h1-2H,3,9H2
• InChIKey: NGQGNFVGJLGGDF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3,6-dichloropyridin-2-yl)methanamine
• IUPAC Traditional name: (3,6-dichloropyridin-2-yl)methanamine
• Synonyms: (3,6-dichloropyridin-2-yl)methanamine

Database IDs

• CAS Number: 1060815-54-4

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.1838142
• LogD (pH = 7.4): 0.4781818
• Log P: 1.3910803
• Molar Refractivity: 42.5232 cm^3
• Polarizability: 16.654892 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%