ethyl 4H,6H,7H-pyrazolo[3,2-c][1,4]thiazine-3-carboxylate

• ChemBase ID: 53077
• Molecular Formular: C9H12N2O2S
• Molecular Mass: 212.26878
• Monoisotopic Mass: 212.06194863
• SMILES: C1Cn2c(CS1)c(cn2)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1cnn2c1CSCC2
• InChI: InChI=1S/C9H12N2O2S/c1-2-13-9(12)7-5-10-11-3-4-14-6-8(7)11/h5H,2-4,6H2,1H3
• InChIKey: CEMWBEHAHXXJSU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4H,6H,7H-pyrazolo[3,2-c][1,4]thiazine-3-carboxylate
• IUPAC Traditional name: ethyl 4H,6H,7H-pyrazolo[3,2-c][1,4]thiazine-3-carboxylate
• Synonyms: Ethyl 6,7-dihydro-4H-pyrazolo[5,1-c][1,4]thiazine-3-carboxylate

Database IDs

• CAS Number: 623564-60-3
• MDL Number: MFCD17011857
• PubChem SID: 162057840
• PubChem CID: 11845246

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.96529686
• LogD (pH = 7.4): 0.9653028
• Log P: 0.96530294
• Molar Refractivity: 67.4965 cm^3
• Polarizability: 21.222263 Å^3
• Polar Surface Area: 44.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%