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-7-yl acetate

• ChemBase ID: 158993
• Molecular Formular: C20H15ClFN3O2
• Molecular Mass: 383.8034032
• Monoisotopic Mass: 383.08368264
• SMILES: c1(c(cccc1)F)C1=NC(c2n(c3c1cc(cc3)Cl)c(nc2)C)OC(=O)C
• Canonical SMILES: CC(=O)OC1N=C(c2ccccc2F)c2c(n3c1cnc3C)ccc(c2)Cl
• InChI: InChI=1S/C20H15ClFN3O2/c1-11-23-10-18-20(27-12(2)26)24-19(14-5-3-4-6-16(14)22)15-9-13(21)7-8-17(15)25(11)18/h3-10,20H,1-2H3
• InChIKey: ZJOYIVDHZXTWKB-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-7-yl acetate
• 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-7-yl acetate
• Synonyms: 4-Acetoxy-8-chloro-6-(2-fluorophenyl)-1-methyl-4H-imidazo[1,5-a][1,4]benzodiazepine; 4-Acetoxy Midazolam

Database IDs

• CAS Number: 59468-84-7
• PubChem SID: 162253128
• PubChem CID: 15563269

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.6516635
• LogD (pH = 7.4): 3.3306623
• Log P: 3.3584
• Molar Refractivity: 109.6111 cm^3
• Polarizability: 38.413525 Å^3
• Polar Surface Area: 56.48 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane; DMSO; Ethyl Acetate; Methanol
• Apperance: Off-White to Pale Beige Solid
• Melting Point: 194-196°C

Safety Information

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

DETAILS

Toronto Research Chemicals - A164700

A metabolite of Midazolam (M343000).