12-chloro-9-(2H5)phenyl-2,4,5,8-tetraazatricyclo[8.4.0.02,6]tetradeca-1(10),3,5,8,11,13-hexaene

• ChemBase ID: 168191
• Molecular Formular: C16H11ClN4
• Molecular Mass: 294.73834
• Monoisotopic Mass: 294.06722405
• SMILES: c12c(C(=NCc3n1cnn3)c1ccccc1)cc(cc2)Cl
• Canonical SMILES: Clc1ccc2c(c1)C(=NCc1n2cnn1)c1ccccc1
• InChI: InChI=1S/C16H11ClN4/c17-12-6-7-14-13(8-12)16(11-4-2-1-3-5-11)18-9-15-20-19-10-21(14)15/h1-8,10H,9H2
• InChIKey: CDCHDCWJMGXXRH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 12-chloro-9-(^2H₅)phenyl-2,4,5,8-tetraazatricyclo[8.4.0.0^2,^6]tetradeca-1(10),3,5,8,11,13-hexaene
• IUPAC Traditional name: 12-chloro-9-(^2H₅)phenyl-2,4,5,8-tetraazatricyclo[8.4.0.0^2,^6]tetradeca-1(10),3,5,8,11,13-hexaene
• Synonyms: 8-Chloro-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-d5; Abbott 47631-d5; Cannoc-d5; D 40TA-d5; Esilgan-d5; Eurodin-d5; Julodin-d5; NSC 290818-d5; Nemurel-d5; Nuctalon-d5; ProSom-d5; Somnatrol-d5; U 33737-d5; Estazolam-d5

Database IDs

• CAS Number: 170082-16-3
• PubChem SID: 162262323
• PubChem CID: 56845874

CALCULATED PROPERTIES

• Acid pKa: 18.400705
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.9787883
• LogD (pH = 7.4): 2.0896862
• Log P: 2.0913
• Molar Refractivity: 94.4383 cm^3
• Polarizability: 31.659655 Å^3
• Polar Surface Area: 43.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - E668382

A labelled benzodiazepine derivative possessing anxiolytic, anticonvulsant, and muscle relaxant properties. It is commonly prescribed to treat short-term insomnia.Controlled Substance.

REFERENCES

• Barroso, M., et al.: Anal. Bioanal. Chem., 396, 3059 (2010)
• Rodgers, A., et al.: Chem. Res., Toxicol., 23, 724 (2010)
• Dresen, S., et al.: Anal. Bioanal. Chem., 396, 2425 (2010)