2-chloro-N,6-dimethyl-3-nitropyridin-4-amine

• ChemBase ID: 806486
• Molecular Formular: C7H8ClN3O2
• Molecular Mass: 201.61032
• Monoisotopic Mass: 201.03050419
• SMILES: n1c(c(c(cc1C)NC)[N+](=O)[O-])Cl
• Canonical SMILES: CNc1cc(C)nc(c1[N+](=O)[O-])Cl
• InChI: InChI=1S/C7H8ClN3O2/c1-4-3-5(9-2)6(11(12)13)7(8)10-4/h3H,1-2H3,(H,9,10)
• InChIKey: ABNSGBJKJSNTAV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N,6-dimethyl-3-nitropyridin-4-amine
• IUPAC Traditional name: 2-chloro-N,6-dimethyl-3-nitropyridin-4-amine
• Synonyms: 2-CHLORO-N,6-DIMETHYL-3-NITROPYRIDIN-4-AMINE

Database IDs

• CAS Number: 182257-03-0

CALCULATED PROPERTIES

• Acid pKa: 18.418772
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.7738394
• LogD (pH = 7.4): 1.7739266
• Log P: 1.7739277
• Molar Refractivity: 50.873 cm^3
• Polarizability: 18.136972 Å^3
• Polar Surface Area: 68.06 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%