[7-(2-chlorophenyl)-4-ethyl-3-thia-1,8,11,12-tetraazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-13-yl]methanol

• ChemBase ID: 170525
• Molecular Formular: C17H15ClN4OS
• Molecular Mass: 358.8452
• Monoisotopic Mass: 358.0655098
• SMILES: c12c(n3c(CN=C1c1c(cccc1)Cl)nnc3CO)sc(c2)CC
• Canonical SMILES: CCc1cc2c(s1)n1c(CN=C2c2ccccc2Cl)nnc1CO
• InChI: InChI=1S/C17H15ClN4OS/c1-2-10-7-12-16(11-5-3-4-6-13(11)18)19-8-14-20-21-15(9-23)22(14)17(12)24-10/h3-7,23H,2,8-9H2,1H3
• InChIKey: RKOHSLBWMOPWFG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [7-(2-chlorophenyl)-4-ethyl-3-thia-1,8,11,12-tetraazatricyclo[8.3.0.0^2,^6]trideca-2(6),4,7,10,12-pentaen-13-yl]methanol
• IUPAC Traditional name: [7-(2-chlorophenyl)-4-ethyl-3-thia-1,8,11,12-tetraazatricyclo[8.3.0.0^2,^6]trideca-2(6),4,7,10,12-pentaen-13-yl]methanol
• Synonyms: 4-(2-Chlorophenyl)-2-ethyl-6H-thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepine-9-methanol; 9-Hydroxy Etizolam

Database IDs

• CAS Number: 52170-72-6
• PubChem SID: 164226435
• PubChem CID: 67727793

CALCULATED PROPERTIES

• Acid pKa: 13.705946
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.0848625
• LogD (pH = 7.4): 2.1285138
• Log P: 2.1291
• Molar Refractivity: 106.4272 cm^3
• Polarizability: 35.75135 Å^3
• Polar Surface Area: 63.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - H941915

9-Hydroxy Etizolam is a metabolite of Etizolam (E933030).

REFERENCES

• Nishikawa, M., et al.: Forensic Sci. In., 66, 149 (1994)
• Raymon, L., et al.: J. Anal. Toxicol., 23, 490 (1994)
• Katagi, M., et al.: J. Anal. Toxicol., 24, 354 (1994)