Basic information
- CAS
487-21-8- Standard SMILES
O=c1[nH]c(=O)c2nccnc2[nH]1- InChIKey
UYEUUXMDVNYCAM-UHFFFAOYSA-N- Molecular formula
- C6H4N4O2
- Average molar mass
- 164.12 g/mol
- Monoisotopic mass
- 164.03342538
Names & identifiers
- Preferred name
- Lumazine
- IUPAC
- 1H-pteridine-2,4-dione
- English name
- Lumazine
- Molecular formula
- C6H4N4O2
- Molecular weight
- 164.12
Names & synonyms
Show more names
Database identifiers
- CAS
487-21-8- PubChem CID
- 10250
- DTXSID
DTXSID0060068- ChEMBL
CHEMBL1234104- ChEBI
CHEBI:16489- UNII
- 260MF9U4WC
- EC Number
- 207-652-7
- Nikkaji
- J6.019D
Properties
Computed structural properties
- XLogP
- -1
- Topological polar surface area
- 84 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 0
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 230
Experimental & physicochemical properties
Collision Cross Section
132.4 Ų [M+H]+ [CCS Type: DT; Method: single field calibrated with ESI Low Concentration Tuning Mix (Agilent)];125.3 Ų [M-H]- [CCS Type: DT; Method: single field calibrated with ESI Low Concentration Tuning Mix (Agilent)];143.8 Ų [M+Na]+ [CCS Type: DT; Method: single field calibrated with ESI Low Concentration Tuning Mix (Agilent)]
128.55 Ų [M-H]- [CCS Type: DT; Method: stepped-field]
134.6 Ų [M+H]+;126.6 Ų [M-H]-;145 Ų [M+Na]+
Physicochemical properties
- Melting point
- 300 °C · 300 °C
- Boiling point
- 291.56 °C · 291.56°C (rough estimate)
- Density
- 1.5129 · 1.5129 (rough estimate)
- refractive index
- 1.69 · 1.6900 (estimate)
- storage temp.
- -20 °C · -20°C Freezer
- solubility
- DMSO (Slightly)
- pka
- 1 · pK1:<1.3;pK2:7.92 (25°C)
- form
- crystalline
- color
- yellow
- Water Solubility
- 0.125 g/100 · 0.125 g/100 mL (25 ºC)
- Merck
- 14 · 14,5596
- BRN
- 157503 · 157503
- InChI
- 1S/C6H4N4O2/c11-5-3-4(8-2-1-7-3)9-6(12)10-5/h1-2H,(H2,8,9,10,11,12)
- InChIKey
- UYEUUXMDVNYCAM-UHFFFAOYSA-N
- SMILES
- Oc1nc(O)c2nccnc2n1
- CAS DataBase Reference
- 487 · 487-21-8(CAS DataBase Reference)
- EWG's Food Scores
- 1 · 1
- FDA UNII
- 260 MF9U4WC · 260MF9U4WC
- NIST Chemistry Reference
- Lumazine(487-21-8)
- EPA Substance Registry System
- Lumazine (487-21-8)
- UNSPSC Code
- 12352100 · 12352100
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H315-H319-H335
- Precautionary statements
- 261 · P261-P305+P351+P338
- PPE
- 95 · Eyeshields, Gloves, type N95 (US)
- Safety Statements
- 22 · 22-24/25
- WGK Germany
- 3 · 3
- RTECS
- 3416000 · UO3416000
- TSCA
- TSCA listed
- HS Code
- 29335995 · 29335995
- Storage Class
- 11 · 11 - Combustible Solids
Safety & regulation
GHS classification
GHS Classification
Warning
H302 (97.3%): Harmful if swallowed [Warning Acute toxicity, oral];H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
P264, P264+P265, P270, P280, P301+P317, P305+P351+P338, P330, P337+P317, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 37 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.;Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.
Hazard information
Regulatory information
Safety data
- PPE
- Eyeshields, Gloves, type N95 (US)
- wgk
- 3
- tsca
- TSCA listed
- rtecs
- UO3416000
- hs_code
- 29335995
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- safety_code
- 22-24/25
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H302-H315-H319-H335
- Precautionary statements
- P261-P305+P351+P338
Chemistry & industry
Uses & manufacturing
Applications
UsesLumazine is a new MALDI matrix for complex (phospho)lipid mixtures analysis.
Upstream & downstream products
Upstream raw materials
Downstream products
Suppliers100 total
Additional notes
DefinitionChEBI: A 2,4-dihydroxypteridine.
Related reactions
Compound notes
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