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

• ChemBase ID: 53072
• Molecular Formular: C9H12N2O2S
• Molecular Mass: 212.26878
• Monoisotopic Mass: 212.06194863
• SMILES: C1Cn2c(CS1)cc(n2)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nn2c(c1)CSCC2
• InChI: InChI=1S/C9H12N2O2S/c1-2-13-9(12)8-5-7-6-14-4-3-11(7)10-8/h5H,2-4,6H2,1H3
• InChIKey: XCDXZBOCFHTGBZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 623564-59-0
• MDL Number: MFCD17011855
• PubChem SID: 162057835
• PubChem CID: 11845093

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.1511531
• LogD (pH = 7.4): 1.1511532
• Log P: 1.1511532
• Molar Refractivity: 67.1245 cm^3
• Polarizability: 21.227644 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%