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

• ChemBase ID: 117045
• Molecular Formular: C7H8N2O3
• Molecular Mass: 168.15002
• Monoisotopic Mass: 168.05349213
• SMILES: c1(c2n(nc1)CCCO2)C(=O)O
• Canonical SMILES: OC(=O)c1cnn2c1OCCC2
• InChI: InChI=1S/C7H8N2O3/c10-7(11)5-4-8-9-2-1-3-12-6(5)9/h4H,1-3H2,(H,10,11)
• InChIKey: LARVLEBTOMBFRH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1173003-61-6
• MDL Number: MFCD16547365
• PubChem SID: 162101844
• PubChem CID: 52228125

CALCULATED PROPERTIES

• Acid pKa: 4.138269
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.5002683
• LogD (pH = 7.4): -3.1968863
• Log P: -0.12125668
• Molar Refractivity: 50.8305 cm^3
• Polarizability: 15.013192 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.0080

Product Information

• Purity: 95%