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

• ChemBase ID: 292660
• Molecular Formular: C6H6ClN3O2
• Molecular Mass: 187.58374
• Monoisotopic Mass: 187.01485413
• SMILES: Cc1c(c(N)nc(Cl)c1)[N+](=O)[O-]
• Canonical SMILES: Clc1cc(C)c(c(n1)N)[N+](=O)[O-]
• InChI: InChI=1S/C6H6ClN3O2/c1-3-2-4(7)9-6(8)5(3)10(11)12/h2H,1H3,(H2,8,9)
• InChIKey: LPKQALYNXQIMFD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-4-methyl-3-nitropyridin-2-amine
• IUPAC Traditional name: 6-chloro-4-methyl-3-nitropyridin-2-amine
• Synonyms: 6-Chloro-4-methyl-3-nitropyridin-2-amine

Database IDs

• CAS Number: 863878-22-2
• PubChem SID: 180678191
• PubChem CID: 70701004

CALCULATED PROPERTIES

• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• Acid pKa: 15.779569
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.4487314
• LogD (pH = 7.4): 2.4487324
• Log P: 2.4487324
• Molar Refractivity: 46.1428 cm^3
• Polarizability: 16.30102 Å^3
• Polar Surface Area: 82.05 Å^2

PROPERTIES

Product Information

• Purity: 95+%