potassium 5-nitro-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylate hydrate

• ChemBase ID: 123294
• Molecular Formular: C5H4KN3O7
• Molecular Mass: 257.19946
• Monoisotopic Mass: 256.96863116
• SMILES: c1(c(c(=O)[nH]c(=O)[nH]1)[N+](=O)[O-])C(=O)[O-].[K+].O
• Canonical SMILES: [O-]C(=O)c1[nH]c(=O)[nH]c(=O)c1[N+](=O)[O-].O.[K+]
• InChI: InChI=1S/C5H3N3O6.K.H2O/c9-3-2(8(13)14)1(4(10)11)6-5(12)7-3;;/h(H,10,11)(H2,6,7,9,12);;1H2/q;+1;/p-1
• InChIKey: JDMSALHSRWYAEM-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: potassium 5-nitro-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylate hydrate
• IUPAC Traditional name: potassium 5-nitro-2,6-dioxo-1,3-dihydropyrimidine-4-carboxylate hydrate
• Synonyms: potassium 5-nitro-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylate hydrate; 5-Nitroorotic acid potassium salt monohydrate; 5-硝基乳清酸 钾盐 一水合物

Database IDs

• CAS Number: 60779-49-9
• EC Number: 262-426-5
• MDL Number: MFCD00149396
• PubChem SID: 162217647; 24850680
• PubChem CID: 5748672

CALCULATED PROPERTIES

• Acid pKa: 1.1943318
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -4.9398055
• LogD (pH = 7.4): -5.4689236
• Log P: -1.4666762
• Molar Refractivity: 50.4054 cm^3
• Polarizability: 14.306061 Å^3
• Polar Surface Area: 144.15 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: >300 °C(lit.)

Safety Information

• German water hazard class: 3

Product Information

• Purity: 98%
• Salt Data: K+, H2O
• Empirical Formula (Hill Notation): C5H2KN3O6 · H2O

DETAILS

Sigma Aldrich - 185280

Packaging
50 g in poly bottle