5-methyl-1,1-dioxo-2H-1λ6,2,6-thiadiazine-3-carboxylic acid

• ChemBase ID: 43387
• Molecular Formular: C5H6N2O4S
• Molecular Mass: 190.17714
• Monoisotopic Mass: 190.00482768
• SMILES: S1(=O)(=O)NC(=CC(=N1)C)C(=O)O
• Canonical SMILES: CC1=NS(=O)(=O)NC(=C1)C(=O)O
• InChI: InChI=1S/C5H6N2O4S/c1-3-2-4(5(8)9)7-12(10,11)6-3/h2,7H,1H3,(H,8,9)
• InChIKey: IIOHXCGZBROKMG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-1,1-dioxo-2H-1λ^6,2,6-thiadiazine-3-carboxylic acid; 5-methyl-1,1-dioxo-2H-1$l^{6},2,6-thiadiazine-3-carboxylic acid
• IUPAC Traditional name: 5-methyl-1,1-dioxo-2H-1λ^6,2,6-thiadiazine-3-carboxylic acid; 5-methyl-1,1-dioxo-2H-1$l^{6},2,6-thiadiazine-3-carboxylic acid
• Synonyms: 5-Methyl-1,1-dioxo-1,2-dihydro-1lambda~6~,2,6-thiadiazine-3-carboxylic acid; 1,2-Dihydro-1,1-dioxo-5-methyl-1,2,6-thiadiazine-3-carboxylic acid; 5-Methyl-1,1-dioxo-1,2-dihydro-1lambda~6~,2,6-thiadiazine-3-carboxylic acid

Database IDs

• CAS Number: 924869-06-7
• MDL Number: MFCD08444016
• PubChem SID: 162048150
• PubChem CID: 18526109

CALCULATED PROPERTIES

• Acid pKa: 3.1067722
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -3.7507923
• LogD (pH = 7.4): -4.8132763
• Log P: -1.3901749
• Molar Refractivity: 40.5596 cm^3
• Polarizability: 15.7922 Å^3
• Polar Surface Area: 95.83 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 239 - 240 °C; 239-240°C

Safety Information

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

Product Information

• Purity: >95%