potassium 2-{2,5-dimethyl-7-oxo-4H,7H-pyrazolo[1,5-a]pyrimidin-4-yl}acetate

• ChemBase ID: 255853
• Molecular Formular: C10H10KN3O3
• Molecular Mass: 259.303
• Monoisotopic Mass: 259.03592288
• SMILES: c12n(c(=O)cc(n1CC(=O)[O-])C)nc(c2)C.[K+]
• Canonical SMILES: [O-]C(=O)Cn1c(C)cc(=O)n2c1cc(n2)C.[K+]
• InChI: InChI=1S/C10H11N3O3.K/c1-6-3-8-12(5-10(15)16)7(2)4-9(14)13(8)11-6;/h3-4H,5H2,1-2H3,(H,15,16);/q;+1/p-1
• InChIKey: XQWDXOZMFXQWMS-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: potassium 2-{2,5-dimethyl-7-oxo-4H,7H-pyrazolo[1,5-a]pyrimidin-4-yl}acetate
• IUPAC Traditional name: potassium 2-{2,5-dimethyl-7-oxopyrazolo[1,5-a]pyrimidin-4-yl}acetate
• Synonyms: potassium 2-{2,5-dimethyl-7-oxo-4H,7H-pyrazolo[1,5-a]pyrimidin-4-yl}acetate

Database IDs

• MDL Number: MFCD09040796
• PubChem SID: 164311763
• PubChem CID: 23664098

CALCULATED PROPERTIES

• Acid pKa: 3.6916974
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -2.0539036
• LogD (pH = 7.4): -3.5558746
• Log P: -0.24707487
• Molar Refractivity: 68.394 cm^3
• Polarizability: 20.673813 Å^3
• Polar Surface Area: 78.26 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -3.428

Product Information

• Purity: 95%