2,2-dioxo-3H,4H-2λ6,1,5,8-pyrazino[2,1-c][1λ6,2,4]thiadiazine-9-carboxylic acid

• ChemBase ID: 240518
• Molecular Formular: C7H7N3O4S
• Molecular Mass: 229.21318
• Monoisotopic Mass: 229.01572672
• SMILES: S1(=O)(=O)N=c2c(nccn2CC1)C(=O)O
• Canonical SMILES: OC(=O)c1nccn2c1=NS(=O)(=O)CC2
• InChI: InChI=1S/C7H7N3O4S/c11-7(12)5-6-9-15(13,14)4-3-10(6)2-1-8-5/h1-2H,3-4H2,(H,11,12)
• InChIKey: VQJCHIMWYDPSIB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2-dioxo-3H,4H-2λ^6,1,5,8-pyrazino[2,1-c][1λ^6,2,4]thiadiazine-9-carboxylic acid
• IUPAC Traditional name: 2,2-dioxo-3H,4H-2λ^6,1,5,8-pyrazino[2,1-c][1λ^6,2,4]thiadiazine-9-carboxylic acid
• Synonyms: 3,4-dihydropyrazino[2,1-c][1,2,4]thiadiazine-9-carboxylic acid 2,2-dioxide

Database IDs

• MDL Number: MFCD06364463
• PubChem SID: 164296428
• PubChem CID: 2561716

CALCULATED PROPERTIES

• Acid pKa: -1.5778122
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -3.665543
• LogD (pH = 7.4): -3.8683417
• Log P: -1.0209754
• Molar Refractivity: 49.3394 cm^3
• Polarizability: 19.47339 Å^3
• Polar Surface Area: 99.4 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 184 - 186°C
• Hydrophobicity(logP): 0.163

Product Information

• Purity: 95%