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

• ChemBase ID: 170925
• Molecular Formular: C18H13ClFN3O
• Molecular Mass: 344.74468771
• Monoisotopic Mass: 344.08318247
• SMILES: c1(c(cccc1)F)C1=NC[13c]2n(c3c1cc(cc3)Cl)[13c](nc2)[13CH2]O
• Canonical SMILES: O[13CH2][13c]1nc[13c]2n1c1ccc(cc1C(=NC2)c1ccccc1F)Cl
• InChI: InChI=1S/C18H13ClFN3O/c19-11-5-6-16-14(7-11)18(13-3-1-2-4-15(13)20)22-9-12-8-21-17(10-24)23(12)16/h1-8,24H,9-10H2/i10+1,12+1,17+1
• InChIKey: QHSMEGADRFZVNE-BHKULXQMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [12-chloro-9-(2-fluorophenyl)(3,6-^1^3C₂)-2,4,8-triazatricyclo[8.4.0.0^2,^6]tetradeca-1(10),3,5,8,11,13-hexaen-3-yl](^1^3C)methanol
• IUPAC Traditional name: [12-chloro-9-(2-fluorophenyl)(3,6-^1^3C₂)-2,4,8-triazatricyclo[8.4.0.0^2,^6]tetradeca-1(10),3,5,8,11,13-hexaen-3-yl](^1^3C)methanol
• Synonyms: 8-Chloro-6-(2-fluorophenyl)-4H-imidazo[1,5-a][1,4]benzodiazepine-1-methanol-13C3; 1-Hydroxymidazolam-13C3; Ro 21-6347-13C3; α-Hydroxymidazolam-13C3; 1'-Hydroxy Midazolam-13C3

Database IDs

• PubChem SID: 164226835
• PubChem CID: 45039480

CALCULATED PROPERTIES

• Acid pKa: 13.948225
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.3677003
• LogD (pH = 7.4): 2.4775913
• Log P: 2.4792
• Molar Refractivity: 101.1319 cm^3
• Polarizability: 34.643696 Å^3
• Polar Surface Area: 50.41 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; DMSO; Methanol
• Apperance: Off-White Solid
• Melting Point: 242-244°C (dec.)

Safety Information

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

DETAILS

Toronto Research Chemicals - H948422

A labelled metabolite of Midazolam (M343000).

REFERENCES

• Dundee, J., et al.: Drugs, 28, 519 (1984)
• Galetin, A., et al.: Drug Metab. Dispos., 30, 1512 (1984)
• Uchaipichat, V., et al.: Drug Metab. Dispos., 34, 449 (1984)
• Lewis, B., et al.: Biochem. Pharmacol., 73, 1463 (1984)