3-(3,5-dimethyl-1,1-dioxo-2H-1$l^{6},2,6-thiadiazin-4-yl)propanoic acid

• ChemBase ID: 19355
• Molecular Formular: C8H12N2O4S
• Molecular Mass: 232.25688
• Monoisotopic Mass: 232.05177787
• SMILES: S1(=O)(=O)N=C(C(=C(N1)C)CCC(=O)O)C
• Canonical SMILES: OC(=O)CCC1=C(C)NS(=O)(=O)N=C1C
• InChI: InChI=1S/C8H12N2O4S/c1-5-7(3-4-8(11)12)6(2)10-15(13,14)9-5/h9H,3-4H2,1-2H3,(H,11,12)
• InChIKey: HPWIJDMLPLRDLN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3,5-dimethyl-1,1-dioxo-2H-1$l^{6},2,6-thiadiazin-4-yl)propanoic acid; 3-(3,5-dimethyl-1,1-dioxo-2H-1λ^6,2,6-thiadiazin-4-yl)propanoic acid
• IUPAC Traditional name: 3-(3,5-dimethyl-1,1-dioxo-2H-1$l^{6},2,6-thiadiazin-4-yl)propanoic acid; 3-(3,5-dimethyl-1,1-dioxo-2H-1λ^6,2,6-thiadiazin-4-yl)propanoic acid
• Synonyms: 3-(3,5-Dimethyl-1,1-dioxo-1,2-dihydro-1lambda*6*-[1,2,6]thiadiazin-4-yl)-propionic acid; 3-(3,5-dimethyl-1,1-dioxido-2H-1,2,6-thiadiazin-4-yl)propanoic acid

Database IDs

• MDL Number: MFCD07352250
• PubChem SID: 160982662
• PubChem CID: 7131243

CALCULATED PROPERTIES

• Acid pKa: 3.804494
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.5491405
• LogD (pH = 7.4): -4.111642
• Log P: -0.85128266
• Molar Refractivity: 54.2979 cm^3
• Polarizability: 21.21279 Å^3
• Polar Surface Area: 95.83 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 162 - 164°C
• Hydrophobicity(logP): 0.93

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%