potassium 4,6-dioxo-1,4,5,6-tetrahydro-1,3,5-triazine-2-carboxylate

• ChemBase ID: 102699
• Molecular Formular: C4H2KN3O4
• Molecular Mass: 195.17468
• Monoisotopic Mass: 194.96823724
• SMILES: [K+].[O-]C(=O)c1nc(=O)[nH]c(=O)[nH]1
• Canonical SMILES: O=c1[nH]c(=O)[nH]c(n1)C(=O)[O-].[K+]
• InChI: InChI=1S/C4H3N3O4.K/c8-2(9)1-5-3(10)7-4(11)6-1;/h(H,8,9)(H2,5,6,7,10,11);/q;+1/p-1
• InChIKey: IAPCTXZQXAVYNG-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: potassium 4,6-dioxo-1,4,5,6-tetrahydro-1,3,5-triazine-2-carboxylate
• IUPAC Traditional name: potassium 4,6-dioxo-1,5-dihydro-1,3,5-triazine-2-carboxylate; potassium ion 4,6-dioxo-1,5-dihydro-1,3,5-triazine-2-carboxylate
• Synonyms: Oxonic acid potassium salt; Potassium oxonate; OXONIC ACID POTASSIUM SALT; Allantoxanic acid; 4,6-Dihydroxy-1,3,5-triazine-2-carboxylic acid potassium salt; Allantoxanic Acid Potassium Salt; Potassium Oxonate; Potassium Allantoxanate; 4,6-二羟基-1,3,5-三嗪-2-羧酸 钾盐; 尿囊毒酸; 氧嗪酸 钾盐

Database IDs

• CAS Number: 2207-75-2
• EC Number: 218-627-5
• MDL Number: MFCD00010565
• PubChem SID: 24849591; 162088499
• PubChem CID: 2723920

CALCULATED PROPERTIES

• Acid pKa: 2.1398325
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -4.324367
• LogD (pH = 7.4): -5.0753746
• Log P: -1.1811138
• Molar Refractivity: 40.5402 cm^3
• Polarizability: 11.362045 Å^3
• Polar Surface Area: 110.69 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Water
• Apperance: White to Off-White Solid
• Melting Point: >210°C (dec.); 300 °C(lit.)

Safety Information

• Storage Condition: Refrigerator, Under Inert Atmosphere; Room Temperature (15-30°C)
• RTECS: RR4580000
• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C4H2KN3O4

DETAILS

MP Biomedicals - 02102716

Potassium Salt
Crystalline
Uricase inhibitor

Sigma Aldrich - 156124

Application
Inhibitor of uricase.
Packaging
25, 100 g in poly bottle
5 g in glass bottle

Toronto Research Chemicals - O870060

Antitumor effect potentiator and antitumor agent.

REFERENCES

• Anal. Biochem. , 62 : 426 (1974).
• Chelbova, et al.: Biochem. Pharmacol., 19, 1785 (1970)
• Collins, J., et al.: Clin. Pharmacol. Ther., 28, 235 (1970)
• Hoff, P., et al.: Anticancer Drugs, 9, 479 (1970)
• Backus, H., et al.: Oncol. Res., 12, 231(1970)
• Peters, G., et al.: J. Clin. Oncol., 19