6-oxo-2H,3H,4H,6H-pyrimido[2,1-b][1,3]thiazine-3-carboxylic acid

• ChemBase ID: 118563
• Molecular Formular: C8H8N2O3S
• Molecular Mass: 212.22572
• Monoisotopic Mass: 212.02556313
• SMILES: n12c(SCC(C2)C(=O)O)nccc1=O
• Canonical SMILES: OC(=O)C1Cn2c(SC1)nccc2=O
• InChI: InChI=1S/C8H8N2O3S/c11-6-1-2-9-8-10(6)3-5(4-14-8)7(12)13/h1-2,5H,3-4H2,(H,12,13)
• InChIKey: UGHNHEDITVWZFP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-oxo-2H,3H,4H,6H-pyrimido[2,1-b][1,3]thiazine-3-carboxylic acid
• IUPAC Traditional name: 6-oxo-2H,3H,4H-pyrimido[2,1-b][1,3]thiazine-3-carboxylic acid
• Synonyms: 6-oxo-3,4-dihydro-2H,6H-pyrimido[2,1-b][1,3]thiazine-3-carboxylic acid

Database IDs

• MDL Number: MFCD21092030
• PubChem SID: 162103155
• PubChem CID: 56724857

CALCULATED PROPERTIES

• Acid pKa: 3.841274
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.1818467
• LogD (pH = 7.4): -2.7624307
• Log P: 0.48052302
• Molar Refractivity: 51.0868 cm^3
• Polarizability: 19.43079 Å^3
• Polar Surface Area: 69.97 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: -0.65

Product Information

• Purity: 95%