N-methyl-5-nitroquinolin-6-amine

• ChemBase ID: 175253
• Molecular Formular: C10H9N3O2
• Molecular Mass: 203.19736
• Monoisotopic Mass: 203.06947654
• SMILES: c1cnc2c(c1)c(c(cc2)NC)[N+](=O)[O-]
• Canonical SMILES: CNc1ccc2c(c1[N+](=O)[O-])cccn2
• InChI: InChI=1S/C10H9N3O2/c1-11-9-5-4-8-7(3-2-6-12-8)10(9)13(14)15/h2-6,11H,1H3
• InChIKey: FKTDYZCHWXTGMA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-5-nitroquinolin-6-amine
• IUPAC Traditional name: N-methyl-5-nitroquinolin-6-amine
• Synonyms: N-Methyl-5-nitro-6-quinolinamine; 6-(Methylamino)-5-nitroquinoline; NSC 639644; 5-Nitro-6-methylaminoquinoline

Database IDs

• CAS Number: 14204-97-8
• PubChem SID: 164231163
• PubChem CID: 368565

CALCULATED PROPERTIES

• Acid pKa: 15.168646
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.193238
• LogD (pH = 7.4): 2.1936574
• Log P: 2.193663
• Molar Refractivity: 57.4978 cm^3
• Polarizability: 21.783014 Å^3
• Polar Surface Area: 70.74 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Ethanol; Ethyl Acetate; Methanol.
• Apperance: Dark Yellow Crystalline Solid
• Melting Point: 188-190°C; 130°C soft.