3-amino-6-bromo-4-[2-chloro(2H4)phenyl]-1,2-dihydro(8-2H)quinolin-2-one

• ChemBase ID: 159870
• Molecular Formular: C15H10BrClN2O
• Molecular Mass: 349.6097
• Monoisotopic Mass: 347.96650263
• SMILES: c1c(cc2c(c1)[nH]c(=O)c(c2c1ccccc1Cl)N)Br
• Canonical SMILES: Brc1ccc2c(c1)c(c1ccccc1Cl)c(c(=O)[nH]2)N
• InChI: InChI=1S/C15H10BrClN2O/c16-8-5-6-12-10(7-8)13(14(18)15(20)19-12)9-3-1-2-4-11(9)17/h1-7H,18H2,(H,19,20)
• InChIKey: RXPHLIAWRAZJSH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-6-bromo-4-[2-chloro(^2H₄)phenyl]-1,2-dihydro(8-^2H)quinolin-2-one
• IUPAC Traditional name: 3-amino-6-bromo-4-[2-chloro(^2H₄)phenyl](8-^2H)-1H-quinolin-2-one
• Synonyms: 3-Amino-6-bromo-4-(2-chlorophenyl)-2(1H)-quinolinone-d5

Database IDs

• PubChem SID: 162254005
• PubChem CID: 71313167

CALCULATED PROPERTIES

• Acid pKa: 12.654942
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.5191324
• LogD (pH = 7.4): 3.5191307
• Log P: 3.5191329
• Molar Refractivity: 94.8844 cm^3
• Polarizability: 31.54531 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

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

DETAILS

Toronto Research Chemicals - A601952

Phenazepam (P295300) impurity.