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

• ChemBase ID: 117018
• Molecular Formular: C9H12N2O3
• Molecular Mass: 196.20318
• Monoisotopic Mass: 196.08479225
• SMILES: c1(nn2c(c1)OCCC2)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nn2c(c1)OCCC2
• InChI: InChI=1S/C9H12N2O3/c1-2-13-9(12)7-6-8-11(10-7)4-3-5-14-8/h6H,2-5H2,1H3
• InChIKey: MFJQBPOGFVVDAN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09263988
• PubChem SID: 162102267
• PubChem CID: 11845247

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.7672953
• LogD (pH = 7.4): 0.76729566
• Log P: 0.76729566
• Molar Refractivity: 59.9762 cm^3
• Polarizability: 18.887503 Å^3
• Polar Surface Area: 53.35 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.614

Product Information

• Purity: 95%