6-chloro-5-methyl-3-nitropyridin-2-amine

• ChemBase ID: 292716
• Molecular Formular: C6H6ClN3O2
• Molecular Mass: 187.58374
• Monoisotopic Mass: 187.01485413
• SMILES: Cc1c(Cl)nc(N)c(c1)[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1cc(C)c(nc1N)Cl
• InChI: InChI=1S/C6H6ClN3O2/c1-3-2-4(10(11)12)6(8)9-5(3)7/h2H,1H3,(H2,8,9)
• InChIKey: VXAQCLXAYGVVBB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-5-methyl-3-nitropyridin-2-amine
• IUPAC Traditional name: 6-chloro-5-methyl-3-nitropyridin-2-amine
• Synonyms: 6-Chloro-5-methyl-3-nitropyridin-2-amine

Database IDs

• CAS Number: 202217-19-4
• PubChem SID: 180678247
• PubChem CID: 21837379

CALCULATED PROPERTIES

• Acid pKa: 16.329666
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.4487324
• LogD (pH = 7.4): 2.4487324
• Log P: 2.4487324
• Molar Refractivity: 46.1428 cm^3
• Polarizability: 16.300262 Å^3
• Polar Surface Area: 82.05 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%