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

• ChemBase ID: 53078
• Molecular Formular: C9H12N2O3
• Molecular Mass: 196.20318
• Monoisotopic Mass: 196.08479225
• SMILES: C1Cn2c(CO1)c(cn2)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1cnn2c1COCC2
• InChI: InChI=1S/C9H12N2O3/c1-2-14-9(12)7-5-10-11-3-4-13-6-8(7)11/h5H,2-4,6H2,1H3
• InChIKey: FSSCFGIGUSWAEI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD17011858
• PubChem SID: 162057841
• PubChem CID: 49757988

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.38563865
• LogD (pH = 7.4): 0.38564363
• Log P: 0.38564372
• Molar Refractivity: 61.2109 cm^3
• Polarizability: 18.890934 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%