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

• ChemBase ID: 251096
• Molecular Formular: C8H8N2O4S
• Molecular Mass: 228.22512
• Monoisotopic Mass: 228.02047775
• SMILES: S1(=O)(=O)N=c2c(C(=O)O)cccn2CC1
• Canonical SMILES: OC(=O)c1cccn2c1=NS(=O)(=O)CC2
• InChI: InChI=1S/C8H8N2O4S/c11-8(12)6-2-1-3-10-4-5-15(13,14)9-7(6)10/h1-3H,4-5H2,(H,11,12)
• InChIKey: KKSJVTZTBFHYSX-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-9-carboxylic acid
• IUPAC Traditional name: 2,2-dioxo-3H,4H-2λ^6,1,5-pyrido[2,1-c][1λ^6,2,4]thiadiazine-9-carboxylic acid
• Synonyms: 3,4-dihydropyrido[2,1-c][1,2,4]thiadiazine-9-carboxylic acid 2,2-dioxide

Database IDs

• MDL Number: MFCD03964729
• PubChem SID: 164307006
• PubChem CID: 2384684

CALCULATED PROPERTIES

• Acid pKa: 3.436051
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -3.194142
• LogD (pH = 7.4): -4.533853
• Log P: -1.1400493
• Molar Refractivity: 52.5931 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

• Melting Point: 313 - 315°C
• Hydrophobicity(logP): 0.572

Product Information

• Purity: 95%