2,2-dioxo-3H,4H-2λ6,1,5-pyrido[2,1-c][1λ6,2,4]thiadiazine-7-carboxylic acid

• ChemBase ID: 246976
• Molecular Formular: C8H8N2O4S
• Molecular Mass: 228.22512
• Monoisotopic Mass: 228.02047775
• SMILES: S1(=O)(=O)N=c2n(cc(cc2)C(=O)O)CC1
• Canonical SMILES: OC(=O)c1ccc2=NS(=O)(=O)CCn2c1
• InChI: InChI=1S/C8H8N2O4S/c11-8(12)6-1-2-7-9-15(13,14)4-3-10(7)5-6/h1-2,5H,3-4H2,(H,11,12)
• InChIKey: OZWPMPRZFXTVMX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2-dioxo-3H,4H-2λ^6,1,5-pyrido[2,1-c][1λ^6,2,4]thiadiazine-7-carboxylic acid
• IUPAC Traditional name: 2,2-dioxo-3H,4H-2λ^6,1,5-pyrido[2,1-c][1λ^6,2,4]thiadiazine-7-carboxylic acid
• Synonyms: 3,4-dihydropyrido[2,1-c][1,2,4]thiadiazine-7-carboxylic acid 2,2-dioxide

Database IDs

• MDL Number: MFCD06655374
• PubChem SID: 164302886
• PubChem CID: 4961993

CALCULATED PROPERTIES

• Acid pKa: 3.5547152
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -3.2477345
• LogD (pH = 7.4): -4.65599
• Log P: -1.4729061
• Molar Refractivity: 52.518 cm^3
• Polarizability: 20.261177 Å^3
• Polar Surface Area: 87.04 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.495

Product Information

• Purity: 95%