2-chloro-6-methyl-3-nitropyridin-4-amine

• ChemBase ID: 806485
• Molecular Formular: C6H6ClN3O2
• Molecular Mass: 187.58374
• Monoisotopic Mass: 187.01485413
• SMILES: n1c(c(c(cc1C)N)[N+](=O)[O-])Cl
• Canonical SMILES: Cc1cc(N)c(c(n1)Cl)[N+](=O)[O-]
• InChI: InChI=1S/C6H6ClN3O2/c1-3-2-4(8)5(10(11)12)6(7)9-3/h2H,1H3,(H2,8,9)
• InChIKey: UZQYVROLXILHKH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-6-methyl-3-nitropyridin-4-amine
• IUPAC Traditional name: 2-chloro-6-methyl-3-nitropyridin-4-amine
• Synonyms: 2-CHLORO-6-METHYL-3-NITROPYRIDIN-4-AMINE

Database IDs

• CAS Number: 1026907-18-5

CALCULATED PROPERTIES

• Acid pKa: 19.35868
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.4721164
• LogD (pH = 7.4): 1.4722223
• Log P: 1.4722236
• Molar Refractivity: 45.3796 cm^3
• Polarizability: 16.324697 Å^3
• Polar Surface Area: 82.05 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%