ammonium 2,6-dioxo-5-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)amino]-1,2,3,6-tetrahydropyrimidin-4-olate

• ChemBase ID: 106970
• Molecular Formular: C8H8N6O6
• Molecular Mass: 284.18572
• Monoisotopic Mass: 284.05053201
• SMILES: [NH4+].[O-]c1c(N=C2C(=O)NC(=O)NC2=O)c(=O)[nH]c(=O)[nH]1
• Canonical SMILES: O=C1NC(=O)C(=Nc2c([O-])[nH]c(=O)[nH]c2=O)C(=O)N1.[NH4+]
• 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: ammonium 2,6-dioxo-5-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)amino]-1,2,3,6-tetrahydropyrimidin-4-olate
• IUPAC Traditional name: ammonium 2,6-dioxo-5-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)amino]-1,3-dihydropyrimidin-4-olate
• Synonyms: AMMONIUM PURPURATE; Ammonium purpurate; Murexide; Murexide; 骨螺紫

Database IDs

• CAS Number: 3051-09-0
• EC Number: 221-266-6
• MDL Number: MFCD00012777
• Beilstein Number: 3582175
• Merck Index: 146306
• PubChem SID: 162093397
• PubChem CID: 18275
• Chemspider ID: 17264
• Wikipedia Title: Murexide

CALCULATED PROPERTIES

• H Acceptors: 7
• H Donor: 4
• LogD (pH = 5.5): -1.9791399
• LogD (pH = 7.4): -3.8407102
• Log P: -1.6559759
• Molar Refractivity: 75.2296 cm^3
• Polarizability: 20.326544 Å^3
• Polar Surface Area: 168.89 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• Acid pKa: 5.460801

PROPERTIES

Physical Property

• Melting Point: >300°C

Safety Information

• Risk Statements: R20 R21 R22
• TSCA Listed: 是

REFERENCES

• Indicator for complexometric titration.