3-nitroquinolin-4-amine

• ChemBase ID: 816162
• Molecular Formular: C9H7N3O2
• Molecular Mass: 189.17078
• Monoisotopic Mass: 189.05382648
• SMILES: c1cc2c(cc1)c(c(cn2)[N+](=O)[O-])N
• Canonical SMILES: [O-][N+](=O)c1cnc2c(c1N)cccc2
• InChI: InChI=1S/C9H7N3O2/c10-9-6-3-1-2-4-7(6)11-5-8(9)12(13)14/h1-5H,(H2,10,11)
• InChIKey: SKPRPEJLFKCOAB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-nitroquinolin-4-amine
• IUPAC Traditional name: 3-nitroquinolin-4-amine
• Synonyms: 4-AMINO-3-NITROQUINOLINE

Database IDs

• CAS Number: 42606-33-7

CALCULATED PROPERTIES

• Acid pKa: 19.31549
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.884806
• LogD (pH = 7.4): 1.8918679
• Log P: 1.8919587
• Molar Refractivity: 51.0002 cm^3
• Polarizability: 19.937685 Å^3
• Polar Surface Area: 82.05 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%