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

• ChemBase ID: 807285
• Molecular Formular: C6H8ClN3
• Molecular Mass: 157.60082
• Monoisotopic Mass: 157.04067495
• SMILES: n1c(c(cc(c1)Cl)N)NC
• Canonical SMILES: CNc1ncc(cc1N)Cl
• InChI: InChI=1S/C6H8ClN3/c1-9-6-5(8)2-4(7)3-10-6/h2-3H,8H2,1H3,(H,9,10)
• InChIKey: VMWQUMKADFQDBI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.4587258
• LogD (pH = 7.4): 0.5958409
• Log P: 0.59792775
• Molar Refractivity: 43.9136 cm^3
• Polarizability: 15.452104 Å^3
• Polar Surface Area: 50.94 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%