2-{4-oxo-4H,5H-pyrazolo[1,5-d][1,2,4]triazin-5-yl}acetic acid

• ChemBase ID: 273814
• Molecular Formular: C7H6N4O3
• Molecular Mass: 194.14754
• Monoisotopic Mass: 194.04399007
• SMILES: c12c(=O)n(ncn1ncc2)CC(=O)O
• Canonical SMILES: OC(=O)Cn1ncn2c(c1=O)ccn2
• InChI: InChI=1S/C7H6N4O3/c12-6(13)3-10-7(14)5-1-2-8-11(5)4-9-10/h1-2,4H,3H2,(H,12,13)
• InChIKey: YBWSKZFXENCATM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-oxo-4H,5H-pyrazolo[1,5-d][1,2,4]triazin-5-yl}acetic acid
• IUPAC Traditional name: {4-oxopyrazolo[1,5-d][1,2,4]triazin-5-yl}acetic acid
• Synonyms: 2-{4-oxo-4H,5H-pyrazolo[1,5-d][1,2,4]triazin-5-yl}acetic acid

Database IDs

• MDL Number: MFCD09468193
• PubChem SID: 164329724
• PubChem CID: 12814061

CALCULATED PROPERTIES

• Molar Refractivity: 55.5344 cm^3
• Polarizability: 16.266127 Å^3
• Polar Surface Area: 87.79 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 2.8615122
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -4.055106
• LogD (pH = 7.4): -4.957026
• Log P: -1.4681252

PROPERTIES

Physical Property

• Melting Point: 213 - 215°C
• Hydrophobicity(logP): -2.556

Product Information

• Purity: 95%