[12-chloro-9-(2-chlorophenyl)-2,4,5,8-tetraazatricyclo[8.4.0.02,6]tetradeca-1(10),3,5,8,11,13-hexaen-3-yl]methanol

• ChemBase ID: 133148
• Molecular Formular: C17H12Cl2N4O
• Molecular Mass: 359.20938
• Monoisotopic Mass: 358.03881638
• SMILES: c1ccc(c(c1)C1=NCc2nnc(n2c2c1cc(cc2)Cl)CO)Cl
• Canonical SMILES: OCc1nnc2n1c1ccc(cc1C(=NC2)c1ccccc1Cl)Cl
• InChI: InChI=1S/C17H12Cl2N4O/c18-10-5-6-14-12(7-10)17(11-3-1-2-4-13(11)19)20-8-15-21-22-16(9-24)23(14)15/h1-7,24H,8-9H2
• InChIKey: BHUYWUDMVCLHND-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [12-chloro-9-(2-chlorophenyl)-2,4,5,8-tetraazatricyclo[8.4.0.0^2,^6]tetradeca-1(10),3,5,8,11,13-hexaen-3-yl]methanol
• IUPAC Traditional name: [12-chloro-9-(2-chlorophenyl)-2,4,5,8-tetraazatricyclo[8.4.0.0^2,^6]tetradeca-1(10),3,5,8,11,13-hexaen-3-yl]methanol
• Synonyms: α-Hydroxytriazolam; 1'-Hydroxy Triazolam

Database IDs

• CAS Number: 37115-45-0
• MDL Number: MFCD00467159
• PubChem SID: 24895508; 162227425
• PubChem CID: 1963

CALCULATED PROPERTIES

• Acid pKa: 13.716121
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.0131626
• LogD (pH = 7.4): 2.0361981
• Log P: 2.0365
• Molar Refractivity: 105.386 cm^3
• Polarizability: 35.995354 Å^3
• Polar Surface Area: 63.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMF; DMSO
• Apperance: Light Green Solid
• Melting Point: 239-241°C

Safety Information

• Storage Condition: Controlled Substance, -20°C Freezer
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 63-20/21/22
• Safety Statements: 22-36
• GHS Pictograms: GHS07; GHS08
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H332-H361
• GHS Precautionary statements: P280
• Personal Protective Equipment: Eyeshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges
• Drug Control: regulated under CDSA - not available from Sigma-Aldrich Canada

DETAILS

Sigma Aldrich - H2529

Biochem/physiol Actions
Triazolam metabolite
Other Notes
Tandem Mass Spectrometry data independently generated by Scripps Center for Metabolomics is available to view or download in PDF. H2529.pdf Tested metabolites are featured on Scripps Center for Metabolomics METLIN Metabolite Database. To learn more, visit sigma.com/metlin.

Toronto Research Chemicals - H971325

A metabolite of Triazolam (T767380).

REFERENCES

• Boxenbaum, H., et al.: J. Pharm. Pharm. Sci., 2, 47 (1999)
• Perloff, M., et al.: J. Pharmacol. Exp. Ther., 292, 618 (1999)
• Patki, K., et al.: Drug Metab. Dispos., 31, 938 (1999)