N,7-dimethyl-5-nitroquinolin-6-amine

• ChemBase ID: 173278
• Molecular Formular: C11H11N3O2
• Molecular Mass: 217.22394
• Monoisotopic Mass: 217.08512661
• SMILES: c1nc2c(cc1)c(c(c(c2)C)NC)[N+](=O)[O-]
• Canonical SMILES: CNc1c(C)cc2c(c1[N+](=O)[O-])cccn2
• InChI: InChI=1S/C11H11N3O2/c1-7-6-9-8(4-3-5-13-9)11(14(15)16)10(7)12-2/h3-6,12H,1-2H3
• InChIKey: NMAKNHMEWSMOBG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,7-dimethyl-5-nitroquinolin-6-amine
• IUPAC Traditional name: N,7-dimethyl-5-nitroquinolin-6-amine
• Synonyms: 7-Methyl-6-(methylamino)-5-nitroquinoline; N,7-Dimethyl-5-nitro-6-quinolinamine; 6-Methylamino-7-methyl-5-nitroquinoline

Database IDs

• CAS Number: 83407-41-4
• PubChem SID: 164229188
• PubChem CID: 4047445

CALCULATED PROPERTIES

• Acid pKa: 14.879233
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.7059119
• LogD (pH = 7.4): 2.7070694
• Log P: 2.7070842
• Molar Refractivity: 62.539 cm^3
• Polarizability: 23.54616 Å^3
• Polar Surface Area: 70.74 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Ethyl Acetate; Methanol
• Apperance: Pale Yellow Solid
• Melting Point: 123-125°C