methyl 4-hydroxy-2-methyl-1,1-dioxo-2H-1$l^{6},2-benzothiazine-3-carboxylate

• ChemBase ID: 69407
• Molecular Formular: C11H11NO5S
• Molecular Mass: 269.27374
• Monoisotopic Mass: 269.03579346
• SMILES: S1(=O)(=O)N(C(=C(c2c1cccc2)O)C(=O)OC)C
• Canonical SMILES: COC(=O)C1=C(O)c2ccccc2S(=O)(=O)N1C
• InChI: InChI=1S/C11H11NO5S/c1-12-9(11(14)17-2)10(13)7-5-3-4-6-8(7)18(12,15)16/h3-6,13H,1-2H3
• InChIKey: NGHIOTWSWSQQNT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-hydroxy-2-methyl-1,1-dioxo-2H-1$l^{6},2-benzothiazine-3-carboxylate; methyl 4-hydroxy-2-methyl-1,1-dioxo-2H-1λ^6,2-benzothiazine-3-carboxylate
• IUPAC Traditional name: methyl 4-hydroxy-2-methyl-1,1-dioxo-1$l^{6},2-benzothiazine-3-carboxylate; methyl 4-hydroxy-2-methyl-1,1-dioxo-1λ^6,2-benzothiazine-3-carboxylate
• Synonyms: Methyl 2-methyl-4-hydroxy-2H-1,2-benzothiazine-3-carboxylate 1,1-dioxide; 4-Hydroxy-2-methyl-2H-1,2-benzothiazine-3-carboxylic Acid Methyl Ester 1,1-Dioxide; Piroxicam Impurity J; Methyl 4-Hydroxy-2-methyl-2H-1,2-benzothiazine-3-carboxylate 1,1-Dioxide(Piroxicam Impurity J)

Database IDs

• CAS Number: 35511-15-0
• MDL Number: MFCD00071766
• PubChem SID: 162035133
• PubChem CID: 54676532

CALCULATED PROPERTIES

• Acid pKa: 4.333779
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.6289407
• LogD (pH = 7.4): -2.0746467
• Log P: 0.55660325
• Molar Refractivity: 65.3787 cm^3
• Polarizability: 25.396803 Å^3
• Polar Surface Area: 83.91 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Methanol
• Apperance: Off-White to Pale Yellow Solid
• Melting Point: 163-165°C

Safety Information

• Storage Condition: -20°C Freezer
• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%

DETAILS

Toronto Research Chemicals - M312845

Piroxicam Impurity J.

REFERENCES

• Lombardino, J., et al.: J. Med. Chem., 14, 1171 (1971)
• Shin, S., et al.: Drug Dev. Ind. Pharm., 26, 563 (1971)