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

• ChemBase ID: 159027
• Molecular Formular: C20H15ClFN3O2
• Molecular Mass: 383.8034032
• Monoisotopic Mass: 383.08368264
• SMILES: c12c(C(=NCc3n1c(nc3)COC(=O)C)c1c(cccc1)F)cc(cc2)Cl
• Canonical SMILES: CC(=O)OCc1ncc2n1c1ccc(cc1C(=NC2)c1ccccc1F)Cl
• InChI: InChI=1S/C20H15ClFN3O2/c1-12(26)27-11-19-23-9-14-10-24-20(15-4-2-3-5-17(15)22)16-8-13(21)6-7-18(16)25(14)19/h2-9H,10-11H2,1H3
• InChIKey: YEVFNJFFUSOLDK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [12-chloro-9-(2-fluorophenyl)-2,4,8-triazatricyclo[8.4.0.0^2,^6]tetradeca-1(10),3,5,8,11,13-hexaen-3-yl]methyl acetate
• IUPAC Traditional name: [12-chloro-9-(2-fluorophenyl)-2,4,8-triazatricyclo[8.4.0.0^2,^6]tetradeca-1(10),3,5,8,11,13-hexaen-3-yl]methyl acetate
• Synonyms: 1-Acetoxymethyl-8-chloro-6-(2-fluorophenyl)-4H-imidazo[1,5-a][1,4]benzodiazepine; 8-Chloro-6-(2-fluorophenyl)-4H-imidazo[1,5-a][1,4]benzodiazepine-1-methanol 1-Acetate; 1’-Acetoxymidazolam; 1'-Acetoxy Midazolam

Database IDs

• CAS Number: 59468-89-2
• PubChem SID: 162253162
• PubChem CID: 15563271

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.8001904
• LogD (pH = 7.4): 2.9067488
• Log P: 2.9083
• Molar Refractivity: 110.2834 cm^3
• Polarizability: 38.488777 Å^3
• Polar Surface Area: 56.48 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Ethyl Acetate
• Apperance: Off-White Solid
• Melting Point: 168-170°C

Safety Information

• Storage Condition: -20°C Freezer

DETAILS

Toronto Research Chemicals - A167125

A metabolite of Midazolam (M343000).