12-chloro-9-(2-fluorophenyl)-3-(2H3)methyl(5,7-2H2)-2,4,8-triazatricyclo[8.4.0.02,6]tetradeca-1(10),3,5,8,11,13-hexaen-7-ol; methanol

• ChemBase ID: 170927
• Molecular Formular: C19H17ClFN3O2
• Molecular Mass: 373.8085832
• Monoisotopic Mass: 373.0993327
• SMILES: c1(c(cccc1)F)C1=NC(c2n(c3c1cc(cc3)Cl)c(nc2)C)O.CO
• Canonical SMILES: Clc1ccc2c(c1)C(=NC(c1n2c(C)nc1)O)c1ccccc1F.OC
• InChI: InChI=1S/C18H13ClFN3O.CH4O/c1-10-21-9-16-18(24)22-17(12-4-2-3-5-14(12)20)13-8-11(19)6-7-15(13)23(10)16;1-2/h2-9,18,24H,1H3;2H,1H3
• InChIKey: KLHSWXKIEJJJAJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 12-chloro-9-(2-fluorophenyl)-3-(^2H₃)methyl(5,7-^2H₂)-2,4,8-triazatricyclo[8.4.0.0^2,^6]tetradeca-1(10),3,5,8,11,13-hexaen-7-ol; methanol
• IUPAC Traditional name: 12-chloro-9-(2-fluorophenyl)-3-(^2H₃)methyl(5,7-^2H₂)-2,4,8-triazatricyclo[8.4.0.0^2,^6]tetradeca-1(10),3,5,8,11,13-hexaen-7-ol; methanol
• Synonyms: 8-Chloro-6-(2-fluorophenyl)-1-methyl-4H-imidazo[1,5-a][1,4]benzodiazepin-4-ol-d5 Methanoate; 4-Hydroxy Midazolam-d5 Methanoate

Database IDs

• CAS Number: 1276584-44-1
• PubChem SID: 164226837
• PubChem CID: 71749189

CALCULATED PROPERTIES

• Acid pKa: 11.5448885
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.2182717
• LogD (pH = 7.4): 2.9011004
• Log P: 2.9293
• Molar Refractivity: 100.4596 cm^3
• Polarizability: 34.65362 Å^3
• Polar Surface Area: 50.41 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Ethyl Acetate; Methanol
• Apperance: Off-White Solid
• Melting Point: 130-132°C

Safety Information

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

DETAILS

Toronto Research Chemicals - H948427

A labelled metabolite of Midazolam (M343000).

REFERENCES

• Ha, H., et al.: Ther. Drug Monit., 15, 338 (1993)
• Thummel, K., et al.: J. Pharmacol. Exp. Ther., 271, 557 (1993)
• Kim, R., et al.: Pharm. Res., 16, 408 (1993)
• Maurer, H., et al.: Anal. Bioanal. Chem., 381, 110 (1993)
• Smink, B., et al.: J. Anal. Toxicol