12-chloro-9-(2-fluorophenyl)-3-(2H3)methyl(5,7,7-2H3)-2,4,8-triazatricyclo[8.4.0.02,6]tetradeca-1(10),3,5,8,11,13-hexaene-4,8-diium-4,8-bis(olate)

• ChemBase ID: 174622
• Molecular Formular: C18H13ClFN3O2
• Molecular Mass: 357.7661232
• Monoisotopic Mass: 357.06803257
• SMILES: c1(c(cccc1)F)C1=[N+](Cc2n(c3c1cc(cc3)Cl)c([n+](c2)[O-])C)[O-]
• Canonical SMILES: Clc1ccc2c(c1)C(=[N+]([O-])Cc1n2c(C)[n+](c1)[O-])c1ccccc1F
• InChI: InChI=1S/C18H13ClFN3O2/c1-11-21(24)9-13-10-22(25)18(14-4-2-3-5-16(14)20)15-8-12(19)6-7-17(15)23(11)13/h2-9H,10H2,1H3
• InChIKey: WBIWFQPWSUQUEA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 12-chloro-9-(2-fluorophenyl)-3-(^2H₃)methyl(5,7,7-^2H₃)-2,4,8-triazatricyclo[8.4.0.0^2,^6]tetradeca-1(10),3,5,8,11,13-hexaene-4,8-diium-4,8-bis(olate)
• IUPAC Traditional name: 12-chloro-9-(2-fluorophenyl)-3-(^2H₃)methyl(5,7,7-^2H₃)-2,4,8-triazatricyclo[8.4.0.0^2,^6]tetradeca-1(10),3,5,8,11,13-hexaene-4,8-diium-4,8-bis(olate)
• Synonyms: 8-Chloro-6-(2-fluorophenyl)-1-methyl-4H-imidazo[1,5-a][1,4]benzodiazepine 2,5-Dioxide-d6; Midazolam 2,5-Dioxide-d6

Database IDs

• CAS Number: 1215321-98-4
• PubChem SID: 164230532
• PubChem CID: 71750736

CALCULATED PROPERTIES

• Acid pKa: 17.5686
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.44309437
• LogD (pH = 7.4): 0.44309992
• Log P: 0.4431
• Molar Refractivity: 116.5726 cm^3
• Polarizability: 35.09695 Å^3
• Polar Surface Area: 59.14 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Methanol
• Apperance: Pale Yellow Solid
• Melting Point: 147-151°C

Safety Information

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

DETAILS

Toronto Research Chemicals - M343032

A labelled metabolite of Midazolam (M343000).