12-chloro-9-(2-fluorophenyl)-3-methyl-2,4,8-triazatricyclo[8.4.0.02,6]tetradeca-1(10),3,5,8,11,13-hexaen-8-ium-8-olate

• ChemBase ID: 164293
• Molecular Formular: C18H13ClFN3O
• Molecular Mass: 341.7667232
• Monoisotopic Mass: 341.07311795
• SMILES: c1(c(cccc1)F)C1=[N+](Cc2n(c3c1cc(cc3)Cl)c(nc2)C)[O-]
• Canonical SMILES: Clc1ccc2c(c1)C(=[N+]([O-])Cc1n2c(C)nc1)c1ccccc1F
• InChI: InChI=1S/C18H13ClFN3O/c1-11-21-9-13-10-22(24)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: FIDBLKWFRFIVLJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 12-chloro-9-(2-fluorophenyl)-3-methyl-2,4,8-triazatricyclo[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-fluorophenyl)-3-methyl-2,4,8-triazatricyclo[8.4.0.0^2,^6]tetradeca-1(10),3,5,8,11,13-hexaen-8-ium-8-olate
• Synonyms: Midazolam 5-Oxide; 8-Chloro-6-(2-fluorophenyl)-1-methyl-4H-imidazo[1,5-a][1,4]benzodiazepine 5-Oxide (Midazolam 5-Oxide)

Database IDs

• CAS Number: 59468-83-6
• PubChem SID: 162258428
• PubChem CID: 15563268

CALCULATED PROPERTIES

• Acid pKa: 18.574226
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.68133706
• LogD (pH = 7.4): 1.5184445
• Log P: 1.5733
• Molar Refractivity: 102.8868 cm^3
• Polarizability: 34.508144 Å^3
• Polar Surface Area: 46.57 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO; Ethyl Acetate; Methanol
• Apperance: Pale Yellow Solid
• Melting Point: 233°C dec.

DETAILS

Toronto Research Chemicals - C366425

A metabolite of Midazolam (M343000).