12-chloro-9-(2-fluorophenyl)-3-(13C)methyl(3,6-13C2)-2,4,8-triazatricyclo[8.4.0.02,6]tetradeca-1(10),3,5,8,11,13-hexaene

• ChemBase ID: 174620
• Molecular Formular: C18H13ClFN3
• Molecular Mass: 328.74528771
• Monoisotopic Mass: 328.08826785
• SMILES: c1(c(cccc1)F)C1=NC[13c]2n(c3c1cc(cc3)Cl)[13c](nc2)[13CH3]
• Canonical SMILES: Clc1ccc2c(c1)C(=NC[13c]1n2[13c]([13CH3])nc1)c1ccccc1F
• InChI: InChI=1S/C18H13ClFN3/c1-11-21-9-13-10-22-18(14-4-2-3-5-16(14)20)15-8-12(19)6-7-17(15)23(11)13/h2-9H,10H2,1H3/i1+1,11+1,13+1
• InChIKey: DDLIGBOFAVUZHB-OUZZXWEMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 12-chloro-9-(2-fluorophenyl)-3-(^1^3C)methyl(3,6-^1^3C₂)-2,4,8-triazatricyclo[8.4.0.0^2,^6]tetradeca-1(10),3,5,8,11,13-hexaene
• IUPAC Traditional name: 12-chloro-9-(2-fluorophenyl)-3-(^1^3C)methyl(3,6-^1^3C₂)-2,4,8-triazatricyclo[8.4.0.0^2,^6]tetradeca-1(10),3,5,8,11,13-hexaene
• Synonyms: 8-Chloro-6-(2-fluorophenyl)-1-methyl-4H-imidazo[1,5-a][1,4]benzodiazepine-13C3; Dazolam-13C3; Dormicum-13C3; Midanium-13C3; Midosed-13C3; Rohipnol-13C3; Sumianxin-13C3; Midazolam-13C3

Database IDs

• PubChem SID: 164230530
• PubChem CID: 71750733

CALCULATED PROPERTIES

• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.4297755
• LogD (pH = 7.4): 3.2779806
• Log P: 3.3348
• Molar Refractivity: 99.4297 cm^3
• Polarizability: 33.933826 Å^3
• Polar Surface Area: 30.18 Å^2
• Rotatable Bonds: 1

DETAILS

Toronto Research Chemicals - M343004

Labelled Midazolam (M343000). Anesthetic; anticonvulsant; sedative; hypnotic.

REFERENCES

• Dundee, J. W., et al.: Drugs, 28, 519 (1984)
• Lahat, E., et al.: Br. Med. J., 321, 83 (1984)