methyl 3-methyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazine-7-carboxylate

• ChemBase ID: 262656
• Molecular Formular: C10H10N2O4S
• Molecular Mass: 254.2624
• Monoisotopic Mass: 254.03612781
• SMILES: S1(=O)(=O)N=C(Nc2c1cc(C(=O)OC)cc2)C
• Canonical SMILES: COC(=O)c1ccc2c(c1)S(=O)(=O)N=C(N2)C
• InChI: InChI=1S/C10H10N2O4S/c1-6-11-8-4-3-7(10(13)16-2)5-9(8)17(14,15)12-6/h3-5H,1-2H3,(H,11,12)
• InChIKey: LYTJOBKBXROCTL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-methyl-1,1-dioxo-4H-1λ^6,2,4-benzothiadiazine-7-carboxylate
• IUPAC Traditional name: methyl 3-methyl-1,1-dioxo-4H-1λ^6,2,4-benzothiadiazine-7-carboxylate
• Synonyms: methyl 3-methyl-1,1-dioxo-4H-1$l^{6},2,4-benzothiadiazine-7-carboxylate

Database IDs

• MDL Number: MFCD12913215
• PubChem SID: 164318566
• PubChem CID: 45792125

CALCULATED PROPERTIES

• Acid pKa: 10.270421
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.39980623
• LogD (pH = 7.4): 0.39932147
• Log P: 0.39991874
• Molar Refractivity: 62.0613 cm^3
• Polarizability: 23.810125 Å^3
• Polar Surface Area: 84.83 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 275 - 277°C
• Hydrophobicity(logP): 0.778

Product Information

• Purity: 95%