7-amino-5-(2H5)phenyl-2,3-dihydro-1H-1,4-benzodiazepin-2-one

• ChemBase ID: 160335
• Molecular Formular: C15H13N3O
• Molecular Mass: 251.28322
• Monoisotopic Mass: 251.10586205
• SMILES: C1(=NCC(=O)Nc2c1cc(cc2)N)c1ccccc1
• Canonical SMILES: O=C1CN=C(c2c(N1)ccc(c2)N)c1ccccc1
• InChI: InChI=1S/C15H13N3O/c16-11-6-7-13-12(8-11)15(17-9-14(19)18-13)10-4-2-1-3-5-10/h1-8H,9,16H2,(H,18,19)
• InChIKey: OYOUQHVDCKOOAL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-amino-5-(^2H₅)phenyl-2,3-dihydro-1H-1,4-benzodiazepin-2-one
• IUPAC Traditional name: 7-amino-5-(^2H₅)phenyl-1,3-dihydro-1,4-benzodiazepin-2-one
• Synonyms: 7-Amino-1,3-dihydro-5-(phenyl-d5)-2H-1,4-benzodiazepin-2-one; 1,3-Dihydro-7-amino-5-(phenyl-d5)-2H-1,4-benzodiazepin -2-one; Ro-05-3072-d5; 7-Amino Nitrazepam-d5

Database IDs

• PubChem SID: 162254470
• PubChem CID: 45038145

CALCULATED PROPERTIES

• Acid pKa: 13.2042265
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.7700768
• LogD (pH = 7.4): 1.7789352
• Log P: 1.7790499
• Molar Refractivity: 76.5916 cm^3
• Polarizability: 27.78097 Å^3
• Polar Surface Area: 67.48 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; DMSO; Methanol
• Apperance: Pale Yellow Solid
• Melting Point: 237-242°C

Safety Information

• Storage Condition: Controlled Substance, -20°C Freezer

DETAILS

Toronto Research Chemicals - A618392

A labelled metabolite of Nitrazepam (N490140).

REFERENCES

• Randall, L.O., et al.: Biochem. Pharmacol., 8, 15 (1961)