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

• ChemBase ID: 288434
• Molecular Formular: C6H6ClN3O2
• Molecular Mass: 187.58374
• Monoisotopic Mass: 187.01485413
• SMILES: Clc1ccc([N+](=O)[O-])c(NC)n1
• Canonical SMILES: [O-][N+](=O)c1ccc(nc1NC)Cl
• InChI: InChI=1S/C6H6ClN3O2/c1-8-6-4(10(11)12)2-3-5(7)9-6/h2-3H,1H3,(H,8,9)
• InChIKey: XBUWSEJQFZDJAZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-N-methyl-3-nitropyridin-2-amine
• IUPAC Traditional name: 6-chloro-N-methyl-3-nitropyridin-2-amine
• Synonyms: 2-Methylamino-3-nitro-6-chloropyridine

Database IDs

• CAS Number: 33742-70-0
• PubChem SID: 180673965
• PubChem CID: 10750094

CALCULATED PROPERTIES

• Acid pKa: 15.669849
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.237015
• LogD (pH = 7.4): 2.237015
• Log P: 2.237015
• Molar Refractivity: 46.595 cm^3
• Polarizability: 16.370132 Å^3
• Polar Surface Area: 68.06 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 97%