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

• ChemBase ID: 53080
• Molecular Formular: C7H8N2O3
• Molecular Mass: 168.15002
• Monoisotopic Mass: 168.05349213
• SMILES: O1CCCn2c1cc(n2)C(=O)O
• Canonical SMILES: OC(=O)c1nn2c(c1)OCCC2
• InChI: InChI=1S/C7H8N2O3/c10-7(11)5-4-6-9(8-5)2-1-3-12-6/h4H,1-3H2,(H,10,11)
• InChIKey: YFZDKAJETNSREY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 718621-99-9
• MDL Number: MFCD16171771
• PubChem SID: 162057843
• PubChem CID: 21941386

CALCULATED PROPERTIES

• Acid pKa: 3.1396813
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.0704706
• LogD (pH = 7.4): -3.191091
• Log P: 0.26459366
• Molar Refractivity: 50.4585 cm^3
• Polarizability: 15.017078 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.0090

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%