2-hydroxy-10-methyl-9λ6-thia-10-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-9,9-dione

• ChemBase ID: 167661
• Molecular Formular: C14H13NO3S
• Molecular Mass: 275.32292
• Monoisotopic Mass: 275.06161428
• SMILES: C1(c2c(N(S(=O)(=O)c3c1cccc3)C)cccc2)O
• Canonical SMILES: OC1c2ccccc2N(S(=O)(=O)c2c1cccc2)C
• InChI: InChI=1S/C14H13NO3S/c1-15-12-8-4-2-6-10(12)14(16)11-7-3-5-9-13(11)19(15,17)18/h2-9,14,16H,1H3
• InChIKey: UOFSLQBECAIORT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-hydroxy-10-methyl-9λ^6-thia-10-azatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3(8),4,6,12,14-hexaene-9,9-dione
• IUPAC Traditional name: 2-hydroxy-10-methyl-9λ^6-thia-10-azatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3(8),4,6,12,14-hexaene-9,9-dione
• Synonyms: 5,11-Dihydro-10,10-dioxo-5-hydroxy-11-methyldibenzo[c,f][1,2]thiazepine; 6,11-Dihydro-6-methyl-dibenzo[c,f][1,2]thiazepin-11-ol 5,5-Dioxide

Database IDs

• CAS Number: 26638-56-2
• PubChem SID: 162261794
• PubChem CID: 213534

CALCULATED PROPERTIES

• Acid pKa: 13.213723
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.7282318
• LogD (pH = 7.4): 1.7282311
• Log P: 1.7282318
• Molar Refractivity: 72.8276 cm^3
• Polarizability: 28.75182 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Methanol
• Apperance: White Solid

DETAILS

Toronto Research Chemicals - D449260

Reagent used in the synthesis of Dibenzo[c,f][1,2]thiazepine derivatives

REFERENCES

• Gilleron, P., et al.: Bioorg. Med. Chem. Lett., 17, 5465 (2007)