12-chloro-9-(2-chlorophenyl)-3-(2H3)methyl-2,4,5,8-tetraazatricyclo[8.4.0.02,6]tetradeca-1(10),3,5,8,11,13-hexaene

• ChemBase ID: 178882
• Molecular Formular: C17H12Cl2N4
• Molecular Mass: 343.20998
• Monoisotopic Mass: 342.04390176
• SMILES: C1(=NCc2n(c3c1cc(cc3)Cl)c(nn2)C)c1c(cccc1)Cl
• Canonical SMILES: Clc1ccc2c(c1)C(=NCc1n2c(C)nn1)c1ccccc1Cl
• InChI: InChI=1S/C17H12Cl2N4/c1-10-21-22-16-9-20-17(12-4-2-3-5-14(12)19)13-8-11(18)6-7-15(13)23(10)16/h2-8H,9H2,1H3
• InChIKey: JOFWLTCLBGQGBO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 12-chloro-9-(2-chlorophenyl)-3-(^2H₃)methyl-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-(2-chlorophenyl)-3-(^2H₃)methyl-2,4,5,8-tetraazatricyclo[8.4.0.0^2,^6]tetradeca-1(10),3,5,8,11,13-hexaene
• Synonyms: 8-Chloro-6-(2-chlorophenyl)-1-(methyl-d3)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-d3; Triazolam-d3

Database IDs

• CAS Number: 112393-65-4
• PubChem SID: 164234792
• PubChem CID: 15567895

CALCULATED PROPERTIES

• Acid pKa: 18.078356
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.864177
• LogD (pH = 7.4): 2.8917372
• Log P: 2.8921
• Molar Refractivity: 103.6838 cm^3
• Polarizability: 35.358498 Å^3
• Polar Surface Area: 43.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Methanol
• Apperance: Off-white Solid
• Melting Point: >250°C (dec.)

Safety Information

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

DETAILS

Toronto Research Chemicals - T767381

Labelled Triazolam (T767380). Triazolam in an hypnotic drug used in the short term treatment of insomnia.

REFERENCES

• Lomen, P., et al.: J. Int. Med. Res., 4, 55 (1976)
• Allens, G.S., et al.: J. Int. Med. Res., 6, 343 (1976)
• Pakes, G.E., et al.: Drugs, 22, 81 (1981).