4-(3-methylphenyl)-2H,3H,4H-1λ6,2,4,7-pyrido[4,3-e][1λ6,2,4]thiadiazine-1,1,3-trione

• ChemBase ID: 174179
• Molecular Formular: C13H11N3O3S
• Molecular Mass: 289.30974
• Monoisotopic Mass: 289.05211223
• SMILES: c1ncc2c(c1)N(C(=O)NS2(=O)=O)c1cccc(c1)C
• Canonical SMILES: Cc1cccc(c1)N1C(=O)NS(=O)(=O)c2c1ccnc2
• InChI: InChI=1S/C13H11N3O3S/c1-9-3-2-4-10(7-9)16-11-5-6-14-8-12(11)20(18,19)15-13(16)17/h2-8H,1H3,(H,15,17)
• InChIKey: QMCVPDNHQUBJPG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3-methylphenyl)-2H,3H,4H-1λ^6,2,4,7-pyrido[4,3-e][1λ^6,2,4]thiadiazine-1,1,3-trione
• IUPAC Traditional name: 4-(3-methylphenyl)-2H-1λ^6,2,4,7-pyrido[4,3-e][1λ^6,2,4]thiadiazine-1,1,3-trione
• Synonyms: 4-(3-Methylphenyl)-2H-pyrido[4,3-e]-1,2,4-thiadiazin-3(4H)-one 1,1-Dioxide (Torsemide impurity)

Database IDs

• CAS Number: 72810-61-8
• PubChem SID: 164230089
• PubChem CID: 29984242

CALCULATED PROPERTIES

• Acid pKa: 3.8315828
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.442774
• LogD (pH = 7.4): 0.37807658
• Log P: 1.3201115
• Molar Refractivity: 72.6334 cm^3
• Polarizability: 28.407156 Å^3
• Polar Surface Area: 79.37 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO; Methanol
• Apperance: Tan Solid
• Melting Point: 168-170°C

Safety Information

• Storage Condition: Refrigerator

DETAILS

Toronto Research Chemicals - M325901

An impurity of Torsemide.