N-cyclopropyl-5-nitroquinolin-6-amine

• ChemBase ID: 290276
• Molecular Formular: C12H11N3O2
• Molecular Mass: 229.23464
• Monoisotopic Mass: 229.08512661
• SMILES: O=[N+](c1c2cccnc2ccc1NC1CC1)[O-]
• Canonical SMILES: [O-][N+](=O)c1c(ccc2c1cccn2)NC1CC1
• InChI: InChI=1S/C12H11N3O2/c16-15(17)12-9-2-1-7-13-10(9)5-6-11(12)14-8-3-4-8/h1-2,5-8,14H,3-4H2
• InChIKey: IMSZYKNXWJNSHR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclopropyl-5-nitroquinolin-6-amine
• IUPAC Traditional name: N-cyclopropyl-5-nitroquinolin-6-amine
• Synonyms: N-Cyclopropyl-5-nitroquinolin-6-amine

Database IDs

• CAS Number: 1150164-23-0
• PubChem SID: 180675807
• PubChem CID: 43809959

CALCULATED PROPERTIES

• Acid pKa: 12.89882
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.658934
• LogD (pH = 7.4): 2.6592236
• Log P: 2.6592274
• Molar Refractivity: 63.7048 cm^3
• Polarizability: 24.737362 Å^3
• Polar Surface Area: 68.06 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%