Basic information
- Standard SMILES
O=C1NC(=O)C(=Nc2c([O-])[nH]c(=O)[nH]c2=O)C(=O)N1.[NH4+]- InChIKey
LJYRLGOJYKPILZ-UHFFFAOYSA-N- Molecular formula
- C8H5N5O6.H3N
- Average molar mass
- 284.19 g/mol
- Monoisotopic mass
- 284.05053198
Overview
5,5'-Nitrilodibarbituric acid ammonium derivative. Used as an indicator for complexometric titrations.
Names & identifiers
- Preferred name
- Murexide
- IUPAC
- azanium 2,4-dioxo-5-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)amino]-1H-pyrimidin-6-olate
- English name
- Murexide
- Molecular formula
- C8H8N6O6
- Molecular weight
- 284.19
Names & synonyms
Show more names
Database identifiers
- CAS
3051-09-0- PubChem CID
- 18275
- DTXSID
DTXSID40889371- UNII
- 4W6L62S876
- EC Number
- 221-266-6
Properties
Computed structural properties
- Topological polar surface area
- 170 Ų
- Hydrogen bond donors
- 5
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 1
- Heavy atoms
- 20
- Formal charge
- 0
- Complexity
- 508
Experimental & physicochemical properties
Physicochemical properties
- Melting point
- 300 °C · 300 °C
- Boiling point
- 443.25 °C · 443.25°C (rough estimate)
- Density
- 1.5756 · 1.5756 (rough estimate)
- bulk density
- 330 kg/m3 · 330kg/m3
- refractive index
- 1.8 · 1.8000 (estimate)
- storage temp.
- no restrictions.
- solubility
- 1 g/l · 1g/l
- Colour Index
- 56085 · 56085
- pka
- 1 · pK1:0.0;pK2:9.20;pK3:10.50 (25°C)
- form
- Solid
- color
- Reddish-violet
- PH
- 5 · 5 (1g/l, H2O, 20℃)
- Odor
- Odorless
- Water Solubility
- Slightly soluble
- λmax
- 525 nm · 525 nm
- Merck
- 14 · 14,6306
- BRN
- 3582175 · 3582175
- Major Application
- diagnostic assay manufacturinghematologyhistology
- 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
- HZRQHQKDQSVFMQ-UHFFFAOYSA-N
- SMILES
- N.OC1=C(\N=C2\C(=O)NC(=O)NC2=O)C(=O)NC(=O)N1
- FDA UNII
- 4 W6L62S876 · 4W6L62S876
- NIST Chemistry Reference
- Ammonium purpurate(3051-09-0)
- EPA Substance Registry System
- 2 · 2,4,6(1H,3H,5H)-Pyrimidinetrione, 5-[(hexahydro-2,4,6-trioxo-5-pyrimidinyl)imino]-, monoammonium salt (3051-09-0)
- UNSPSC Code
- 12352107 · 12352107
- NACRES
- 21 · NB.21
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H315-H319-H332-H335
- Precautionary statements
- 280 · P280-P305+P351+P338-P310
- PPE
- 95 · Eyeshields, Gloves, type N95 (US)
- Hazard Codes
- Xn
- Risk Statements
- 22 · 22-40
- Safety Statements
- 24 · 24/25-22-36/37
- WGK Germany
- 3 · 3
- TSCA
- TSCA listed
- HS Code
- 29335995 · 29335995
- Storage Class
- 11 · 11 - Combustible Solids
Safety & regulation
GHS classification
GHS Classification
This chemical does not meet GHS hazard criteria for 100% (7 of 7) of all reports.
Not Classified
Aggregated GHS information provided per 7 reports by companies from 1 notifications to the ECHA C&L Inventory.
Hazard information
Regulatory Information
Chemical: 2,4,6(1H,3H,5H)-Pyrimidinetrione, 5-[(hexahydro-2,4,6-trioxo-5-pyrimidinyl)imino]-, monoammonium salt
2,4,6(1H,3H,5H)-Pyrimidinetrione, 5-[(hexahydro-2,4,6-trioxo-5-pyrimidinyl)imino]-, monoammonium salt: Does not have an individual approval but may be used under an appropriate group standard
Safety data
- PPE
- Eyeshields, Gloves, type N95 (US)
- wgk
- 3
- tsca
- TSCA listed
- hs_code
- 29335995
- risk_code
- 22-40
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xn
- safety_code
- 24/25-22-36/37
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H302-H315-H319-H332-H335
- Precautionary statements
- P280-P305+P351+P338-P310
Chemistry & industry
Pharmacology
MeSH Pharmacological Classification
Substances used for the detection, identification, analysis, etc. of chemical, biological, or pathologic processes or conditions. Indicators are substances that change in physical appearance, e.g., color, at or approaching the endpoint of a chemical titration, e.g., on the passage between acidity and alkalinity. Reagents are substances used for the detection or determination of another substance by chemical or microscopical means, especially analysis. Types of reagents are precipitants, solvents, oxidizers, reducers, fluxes, and colorimetric reagents. (From Grant & Hackh's Chemical Dictionary, 5th ed, p301, p499)
Uses & manufacturing
Applications
UsesMurexide is used as a complexometric indicator in analytical chemistry for complexometric titrations of calcium, copper nickel and cobalt. It is an inhibitor of dihydrofolate reductase. Further, it acts as an enhancer of sonochemical destruction of chlorinated hydrocarbon pollutants.
UsesIndicator for complexometric titrations.
Upstream & downstream products
Upstream raw materials
Suppliers50 total
Related reactions
Linked notes
Loading…