4H,6H,7H-pyrazolo[3,2-c][1,4]oxazine-2-carboxylic acid

• ChemBase ID: 53071
• Molecular Formular: C7H8N2O3
• Molecular Mass: 168.15002
• Monoisotopic Mass: 168.05349213
• SMILES: C1Cn2c(CO1)cc(n2)C(=O)O
• Canonical SMILES: OC(=O)c1nn2c(c1)COCC2
• InChI: InChI=1S/C7H8N2O3/c10-7(11)6-3-5-4-12-2-1-9(5)8-6/h3H,1-2,4H2,(H,10,11)
• InChIKey: UDHQXLDAEVRNIZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4H,6H,7H-pyrazolo[3,2-c][1,4]oxazine-2-carboxylic acid
• IUPAC Traditional name: 4H,6H,7H-pyrazolo[3,2-c][1,4]oxazine-2-carboxylic acid
• Synonyms: 6,7-Dihydro-4H-pyrazolo[5,1-c][1,4]oxazine-2-carboxylic acid

Database IDs

• CAS Number: 1219694-53-7
• MDL Number: MFCD17011854
• PubChem SID: 162057834
• PubChem CID: 49757987

CALCULATED PROPERTIES

• Acid pKa: 3.1632102
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.2435875
• LogD (pH = 7.4): -3.3830059
• Log P: 0.06879202
• Molar Refractivity: 51.3212 cm^3
• Polarizability: 15.025425 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%