5-[(6-hydroxy-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)imino]-1,3-diazinane-2,4,6-trione amine

• ChemBase ID: 80981
• Molecular Formular: C8H8N6O6
• Molecular Mass: 284.18572
• Monoisotopic Mass: 284.05053201
• SMILES: N1C(=O)NC(=O)C(=Nc2c([nH]c(=O)[nH]c2=O)O)C1=O.N
• Canonical SMILES: O=C1NC(=O)C(=Nc2c(O)[nH]c(=O)[nH]c2=O)C(=O)N1.N
• InChI: InChI=1S/C8H5N5O6.H3N/c14-3-1(4(15)11-7(18)10-3)9-2-5(16)12-8(19)13-6(2)17;/h(H2,10,11,14,15,18)(H3,12,13,16,17,19);1H3
• InChIKey: LJYRLGOJYKPILZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(6-hydroxy-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)imino]-1,3-diazinane-2,4,6-trione amine
• IUPAC Traditional name: 5-[(4-hydroxy-2,6-dioxo-1,3-dihydropyrimidin-5-yl)imino]-1,3-diazinane-2,4,6-trione amine
• Synonyms: Ammonium 5,5'-nitrilodibarbiturate; Ammonium perpurate; Murexide; 5,5′-Nitrilodibarbituric acid monoammonium salt; Ammonium purpurate; Murexide; 5,5′-次氮基二巴比妥酸 单铵盐; 红紫酸铵; 紫脲酸铵

Database IDs

• CAS Number: 3051-09-0
• EC Number: 221-266-6
• MDL Number: MFCD00012777
• Beilstein Number: 3831445
• PubChem SID: 24860059; 162068100; 24853333
• PubChem CID: 14453351
• Color Index Number: 56085

CALCULATED PROPERTIES

• Acid pKa: 5.711488
• H Acceptors: 7
• H Donor: 5
• LogD (pH = 5.5): -1.865533
• LogD (pH = 7.4): -3.595558
• Log P: -1.6559759
• Molar Refractivity: 64.6793 cm^3
• Polarizability: 20.601446 Å^3
• Polar Surface Area: 166.06 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: >300 °C(lit.); >300°C
• Absorption Wavelength: λmax 525 nm

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Grade: ACS reagent; for complexometry
• Suitability: passes test for complexometric indicator; passes test for suitability for complexometry
• Empirical Formula (Hill Notation): C8H8N6O6

DETAILS

Sigma Aldrich - 33414

General description
Visit our Titration Center to learn more.

Sigma Aldrich - 222461

Packaging
5 g in glass bottle