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-hexaen-8-ium-8-olate

• ChemBase ID: 178884
• Molecular Formular: C17H12Cl2N4O
• Molecular Mass: 359.20938
• Monoisotopic Mass: 358.03881638
• SMILES: C1(=[N+](Cc2n(c3c1cc(cc3)Cl)c(nn2)C)[O-])c1c(cccc1)Cl
• Canonical SMILES: Clc1ccc2c(c1)C(=[N+]([O-])Cc1n2c(C)nn1)c1ccccc1Cl
• InChI: InChI=1S/C17H12Cl2N4O/c1-10-20-21-16-9-22(24)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: NJKJCWNIWHEYCN-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-hexaen-8-ium-8-olate
• 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-hexaen-8-ium-8-olate
• Synonyms: 8-Chloro-6-(2-chlorophenyl)-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-d3 5-Oxide; Triazolam-d3 N-Oxide

Database IDs

• PubChem SID: 164234794
• PubChem CID: 71752673

CALCULATED PROPERTIES

• Acid pKa: 17.334661
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.1303861
• LogD (pH = 7.4): 1.1305974
• Log P: 1.1306
• Molar Refractivity: 107.1409 cm^3
• Polarizability: 35.936134 Å^3
• Polar Surface Area: 59.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dimethyl Sulfoxide; Methanol
• Apperance: White Solid

Safety Information

• Storage Condition: -20°C Freezer, Under inert atmosphere

DETAILS

Toronto Research Chemicals - T767386

Triazolam-d5 derivative. Used as immunosuppressant of killer T-cell in Crohn’s disease treatment.