ethyl 3-methyl-1,1-dioxo-2H-1λ6,2,6-thiadiazine-5-carboxylate

• ChemBase ID: 43214
• Molecular Formular: C7H10N2O4S
• Molecular Mass: 218.2303
• Monoisotopic Mass: 218.03612781
• SMILES: S1(=O)(=O)N=C(C=C(N1)C)C(=O)OCC
• Canonical SMILES: CCOC(=O)C1=NS(=O)(=O)NC(=C1)C
• InChI: InChI=1S/C7H10N2O4S/c1-3-13-7(10)6-4-5(2)8-14(11,12)9-6/h4,8H,3H2,1-2H3
• InChIKey: XPFJZWOGEBQAHN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-methyl-1,1-dioxo-2H-1λ^6,2,6-thiadiazine-5-carboxylate; ethyl 3-methyl-1,1-dioxo-2H-1$l^{6},2,6-thiadiazine-5-carboxylate
• IUPAC Traditional name: ethyl 5-methyl-1,1-dioxo-6H-1λ^6,2,6-thiadiazine-3-carboxylate; ethyl 5-methyl-1,1-dioxo-6H-1$l^{6},2,6-thiadiazine-3-carboxylate
• Synonyms: Ethyl 5-methyl-1,1-dioxo-1,6-dihydro-1lambda~6~,2,6-thiadiazine-3-carboxylate; Ethyl 1,6-dihydro-1,1-dioxo-5-methyl-1,2,6-thiadiazine-3-carboxylate; ethyl 5-methyl-1,1-dioxo-1,6-dihydro-1lambda~6~,2,6-thiadiazine-3-carboxylate; Ethyl 5-methyl-1,1-dioxo-1,6-dihydro-1lambda~6~ 2,6-thiadiazine-3-carboxylate

Database IDs

• CAS Number: 5863-20-7
• MDL Number: MFCD08443997
• PubChem SID: 162047977
• PubChem CID: 18526094

CALCULATED PROPERTIES

• Acid pKa: 9.027212
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.120213464
• LogD (pH = 7.4): -0.12905969
• Log P: -0.120099194
• Molar Refractivity: 50.386 cm^3
• Polarizability: 19.63199 Å^3
• Polar Surface Area: 84.83 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 99 - 101 °C; 99-101°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%