ethyl 5H,6H,7H-pyrazolo[3,2-b][1,3]oxazine-3-carboxylate

• ChemBase ID: 117044
• Molecular Formular: C9H12N2O3
• Molecular Mass: 196.20318
• Monoisotopic Mass: 196.08479225
• SMILES: c1(c2n(nc1)CCCO2)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1cnn2c1OCCC2
• InChI: InChI=1S/C9H12N2O3/c1-2-13-9(12)7-6-10-11-4-3-5-14-8(7)11/h6H,2-5H2,1H3
• InChIKey: WDUKEBCPQBJDFQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16547366
• PubChem SID: 162102049
• PubChem CID: 52228126

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.5814335
• LogD (pH = 7.4): 0.58144516
• Log P: 0.58144534
• Molar Refractivity: 60.3482 cm^3
• Polarizability: 18.88343 Å^3
• Polar Surface Area: 53.35 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.613

Product Information

• Purity: 95%