5-[2-chloro(2H4)phenyl]-7-nitro-2,3-dihydro-1H-1,4-benzodiazepin-2-one

• ChemBase ID: 164877
• Molecular Formular: C15H10ClN3O3
• Molecular Mass: 315.7112
• Monoisotopic Mass: 315.04106888
• SMILES: c1cccc(c1C1=NCC(=O)Nc2c1cc(cc2)[N+](=O)[O-])Cl
• Canonical SMILES: O=C1CN=C(c2c(N1)ccc(c2)[N+](=O)[O-])c1ccccc1Cl
• InChI: InChI=1S/C15H10ClN3O3/c16-12-4-2-1-3-10(12)15-11-7-9(19(21)22)5-6-13(11)18-14(20)8-17-15/h1-7H,8H2,(H,18,20)
• InChIKey: DGBIGWXXNGSACT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[2-chloro(^2H₄)phenyl]-7-nitro-2,3-dihydro-1H-1,4-benzodiazepin-2-one
• IUPAC Traditional name: 5-[2-chloro(^2H₄)phenyl]-7-nitro-1,3-dihydro-1,4-benzodiazepin-2-one
• Synonyms: 50(2-Chlorophenyl-d4)-1,3-dihydro-7-nitro-2H-1,4-benzodiazepin-2-one; Ro-5-4023-d4; Clonopin-d4; Iktorivil-d4; Klonopin-d4; Landsen-d4; Rivotril-d4; Clonazepam-d4

Database IDs

• CAS Number: 170082-15-2
• PubChem SID: 162259011
• PubChem CID: 45358948

CALCULATED PROPERTIES

• Acid pKa: 11.894772
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.151906
• LogD (pH = 7.4): 3.1519902
• Log P: 3.1520047
• Molar Refractivity: 84.0207 cm^3
• Polarizability: 30.430033 Å^3
• Polar Surface Area: 87.28 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Acetone; DMSO
• Apperance: Yellow Solid
• Melting Point: 232-234°C (dec.)

Safety Information

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

DETAILS

Toronto Research Chemicals - C587082

Labelled Clonazepam (C587080). Antiepileptic agent with anxiolytic and antimanic properties. Anticonvulsant.This is a controlled substance (depressant).

REFERENCES

• Blum, et al.: Arzneim.-Forsch., 23, 377 (1973)
• Winslow, W.C., et al.: Anal. Profiles Drug Subs., 6, 61 (1977)