5-bromo-N2-methylpyridine-2,3-diamine

• ChemBase ID: 807271
• Molecular Formular: C6H8BrN3
• Molecular Mass: 202.05182
• Monoisotopic Mass: 200.99015927
• SMILES: n1c(c(cc(c1)Br)N)NC
• Canonical SMILES: CNc1ncc(cc1N)Br
• InChI: InChI=1S/C6H8BrN3/c1-9-6-5(8)2-4(7)3-10-6/h2-3H,8H2,1H3,(H,9,10)
• InChIKey: BKWVCWSASGSHSS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-N2-methylpyridine-2,3-diamine
• IUPAC Traditional name: 5-bromo-N2-methylpyridine-2,3-diamine
• Synonyms: 5-BROMO-N2-METHYL-PYRIDINE-2,3-DIAMINE

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.5415583
• LogD (pH = 7.4): 0.7589415
• Log P: 0.7626357
• Molar Refractivity: 46.7316 cm^3
• Polarizability: 16.44139 Å^3
• Polar Surface Area: 50.94 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%