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

• ChemBase ID: 53081
• Molecular Formular: C7H8N2O2
• Molecular Mass: 152.15062
• Monoisotopic Mass: 152.05857751
• SMILES: O1CCCn2c1cc(n2)C=O
• Canonical SMILES: O=Cc1nn2c(c1)OCCC2
• InChI: InChI=1S/C7H8N2O2/c10-5-6-4-7-9(8-6)2-1-3-11-7/h4-5H,1-3H2
• InChIKey: HRVCHPXADXEUPW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 623565-63-9
• MDL Number: MFCD09263990
• PubChem SID: 162057844
• PubChem CID: 11847129

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.60820323
• LogD (pH = 7.4): 0.60820585
• Log P: 0.60820585
• Molar Refractivity: 49.7731 cm^3
• Polarizability: 14.4986315 Å^3
• Polar Surface Area: 44.12 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.259

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%