(4,5-dichloropyridin-2-yl)methanamine

• ChemBase ID: 814434
• Molecular Formular: C6H6Cl2N2
• Molecular Mass: 177.03124
• Monoisotopic Mass: 175.99080356
• SMILES: C(N)c1ncc(c(c1)Cl)Cl
• Canonical SMILES: NCc1ncc(c(c1)Cl)Cl
• InChI: InChI=1S/C6H6Cl2N2/c7-5-1-4(2-9)10-3-6(5)8/h1,3H,2,9H2
• InChIKey: ICHGQTLJSQPDBG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4,5-dichloropyridin-2-yl)methanamine
• IUPAC Traditional name: (4,5-dichloropyridin-2-yl)methanamine
• Synonyms: (4,5-dichloropyridin-2-yl)methanamine

Database IDs

• CAS Number: 1196157-20-6

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.4939872
• LogD (pH = 7.4): 0.12739307
• Log P: 1.1709031
• Molar Refractivity: 41.4619 cm^3
• Polarizability: 16.625883 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%