2-oxo-1H,2H,3H-pyrido[2,3-b][1,4]thiazine-7-carboxylic acid hydrate

• ChemBase ID: 244671
• Molecular Formular: C8H8N2O4S
• Molecular Mass: 228.22512
• Monoisotopic Mass: 228.02047775
• SMILES: c1(C(=O)O)cc2NC(=O)CSc2nc1.O
• Canonical SMILES: O=C1CSc2c(N1)cc(cn2)C(=O)O.O
• InChI: InChI=1S/C8H6N2O3S.H2O/c11-6-3-14-7-5(10-6)1-4(2-9-7)8(12)13;/h1-2H,3H2,(H,10,11)(H,12,13);1H2
• InChIKey: WFZWNJKDMZZCFB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-oxo-1H,2H,3H-pyrido[2,3-b][1,4]thiazine-7-carboxylic acid hydrate
• IUPAC Traditional name: 2-oxo-1H,3H-pyrido[2,3-b][1,4]thiazine-7-carboxylic acid hydrate
• Synonyms: 2-oxo-1H,2H,3H-pyrido[2,3-b][1,4]thiazine-7-carboxylic acid hydrate

Database IDs

• MDL Number: MFCD22741227
• PubChem SID: 164300581
• PubChem CID: 71757564

CALCULATED PROPERTIES

• Acid pKa: 3.7251506
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.515565
• LogD (pH = 7.4): -3.0335903
• Log P: 0.26353645
• Molar Refractivity: 52.6812 cm^3
• Polarizability: 19.096329 Å^3
• Polar Surface Area: 79.29 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.98

Product Information

• Purity: 95%