2-(3,5-dimethyl-1,1-dioxo-2H-1λ6,2,6-thiadiazin-4-yl)acetic acid

• ChemBase ID: 250748
• Molecular Formular: C7H10N2O4S
• Molecular Mass: 218.2303
• Monoisotopic Mass: 218.03612781
• SMILES: S1(=O)(=O)N=C(C(=C(N1)C)CC(=O)O)C
• Canonical SMILES: OC(=O)CC1=C(C)NS(=O)(=O)N=C1C
• InChI: InChI=1S/C7H10N2O4S/c1-4-6(3-7(10)11)5(2)9-14(12,13)8-4/h8H,3H2,1-2H3,(H,10,11)
• InChIKey: QMHXEUBSYCYPHI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3,5-dimethyl-1,1-dioxo-2H-1λ^6,2,6-thiadiazin-4-yl)acetic acid
• IUPAC Traditional name: (3,5-dimethyl-1,1-dioxo-2H-1λ^6,2,6-thiadiazin-4-yl)acetic acid
• Synonyms: (3,5-dimethyl-1,1-dioxido-2H-1,2,6-thiadiazin-4-yl)acetic acid

Database IDs

• MDL Number: MFCD07686067
• PubChem SID: 164306658
• PubChem CID: 7131452

CALCULATED PROPERTIES

• Acid pKa: 3.6205225
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -3.171409
• LogD (pH = 7.4): -4.631664
• Log P: -1.2958513
• Molar Refractivity: 49.6969 cm^3
• Polarizability: 19.400288 Å^3
• Polar Surface Area: 95.83 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 185 - 187°C
• Hydrophobicity(logP): 0.56

Product Information

• Purity: 95%