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

• ChemBase ID: 53075
• Molecular Formular: C9H12N2O3
• Molecular Mass: 196.20318
• Monoisotopic Mass: 196.08479225
• SMILES: C1Cn2c(CO1)cc(n2)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nn2c(c1)COCC2
• InChI: InChI=1S/C9H12N2O3/c1-2-14-9(12)8-5-7-6-13-4-3-11(7)10-8/h5H,2-4,6H2,1H3
• InChIKey: OXKHHZJNEHYAPB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 623565-57-1
• MDL Number: MFCD10566751
• PubChem SID: 162057838
• PubChem CID: 11845785

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.57149386
• LogD (pH = 7.4): 0.57149404
• Log P: 0.57149404
• Molar Refractivity: 60.8389 cm^3
• Polarizability: 18.896112 Å^3
• Polar Surface Area: 53.35 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%