3-amino-4-[2-chloro(2H4)phenyl]-6-nitro-1,2-dihydroquinolin-2-one

• ChemBase ID: 159954
• Molecular Formular: C15H10ClN3O3
• Molecular Mass: 315.7112
• Monoisotopic Mass: 315.04106888
• SMILES: c1c(cc2c(c1)[nH]c(=O)c(c2c1c(cccc1)Cl)N)[N+](=O)[O-]
• Canonical SMILES: Clc1ccccc1c1c(N)c(=O)[nH]c2c1cc(cc2)[N+](=O)[O-]
• InChI: InChI=1S/C15H10ClN3O3/c16-11-4-2-1-3-9(11)13-10-7-8(19(21)22)5-6-12(10)18-15(20)14(13)17/h1-7H,17H2,(H,18,20)
• InChIKey: GYAWOVGCEQLWHW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-4-[2-chloro(^2H₄)phenyl]-6-nitro-1,2-dihydroquinolin-2-one
• IUPAC Traditional name: 3-amino-4-[2-chloro(^2H₄)phenyl]-6-nitro-1H-quinolin-2-one
• Synonyms: 3-Amino-4-(2-chlorophenyl)-6-nitroquinolin-2(1H)-one-d4; 3-Amino-4-(2-chlorophenyl)-6-nitro-2(1H)-quinolinone-d4(Clonazepam Impurity)

Database IDs

• PubChem SID: 162254089
• PubChem CID: 71313182

CALCULATED PROPERTIES

• Acid pKa: 12.2089205
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.690364
• LogD (pH = 7.4): 2.6903582
• Log P: 2.6903646
• Molar Refractivity: 94.5863 cm^3
• Polarizability: 30.666359 Å^3
• Polar Surface Area: 100.94 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Ethyl Acetate; Methanol
• Apperance: White Solid

DETAILS

Toronto Research Chemicals - A603592

Labelled Clonazepam (C587080) impurity.

REFERENCES

• Mayer, W., et al.: Pharmazie, 29, 700 (1974)