8-methyl-5-(pyridin-2-yl)-3-oxa-9λ6-thia-5,8-diazatricyclo[8.4.0.02,7]tetradeca-1(14),2(7),10,12-tetraene-4,6,9,9-tetrone

• ChemBase ID: 287206
• Molecular Formular: C16H11N3O5S
• Molecular Mass: 357.34064
• Monoisotopic Mass: 357.04194147
• SMILES: O=c1n(c2ncccc2)c(=O)c2c(o1)c1ccccc1S(=O)(=O)N2C
• Canonical SMILES: O=c1oc2c(c(=O)n1c1ccccn1)N(C)S(=O)(=O)c1c2cccc1
• InChI: InChI=1S/C16H11N3O5S/c1-18-13-14(10-6-2-3-7-11(10)25(18,22)23)24-16(21)19(15(13)20)12-8-4-5-9-17-12/h2-9H,1H3
• InChIKey: OEHFRZLKGRKFAS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-methyl-5-(pyridin-2-yl)-3-oxa-9λ^6-thia-5,8-diazatricyclo[8.4.0.0^2,^7]tetradeca-1(14),2(7),10,12-tetraene-4,6,9,9-tetrone
• IUPAC Traditional name: droxicam
• Synonyms: 5-Methyl-3-(pyridin-2-yl)benzo[5,6][1,2]thiazino[3,4-e][1,3]oxazine-2,4(3H,5H)-dione 6,6-dioxide

Database IDs

• CAS Number: 90101-16-9
• MDL Number: MFCD00866032
• PubChem SID: 180672737
• PubChem CID: 65679

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.2250191
• LogD (pH = 7.4): 1.2250302
• Log P: 1.2250303
• Molar Refractivity: 88.1909 cm^3
• Polarizability: 33.93917 Å^3
• Polar Surface Area: 96.88 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%