Basic information
- CAS
66108-42-7- Standard SMILES
O=C1NC(=O)C(=Cc2c3ccccc3cc3ccccc23)C(=O)N1- InChIKey
DOUGKDZIBIQOQP-UHFFFAOYSA-N- Molecular formula
- C19H12N2O3
- Average molar mass
- 316.3 g/mol
- Monoisotopic mass
- 316.08479225
Names & identifiers
- Preferred name
- 5-(9-Anthracenylmethylene)barbituric acid
- IUPAC
- 5-(anthracen-9-ylmethylidene)-1,3-diazinane-2,4,6-trione
- English name
- 5-(9-Anthracenylmethylene)barbituric acid
- Molecular formula
- C19H12N2O3
- Molecular weight
- 316.31
Names & synonyms
66108-42-75-(9-anthracenylmethylene)barbituric acidRefChem:530595660-839-95-(9-anthrylmethylene)-2,4,6(1H,3H,5H)-pyrimidinetrione5-(anthracen-9-ylmethylidene)-1,3-diazinane-2,4,6-trioneAG-690/11351745NSC622706SCHEMBL3722085CHEMBL19888775-[(ANTHRACEN-9-YL)METHYLIDENE]-1,3-DIAZINANE-2,4,6-TRIONEAKOS000582850
Show more names
2,4,6(1H,3H,5H)-Pyrimidinetrione, 5-(9-anthracenylmethylene)-
NSC-622706NCI60_0067425-(anthracen-9-ylmethylene) barbituric acidST451535175-(9-anthrylmethylene)-1,3-dihydropyrimidine-2,4,6-trione5-(Anthracen-9-ylmethylene)pyrimidine-2,4,6(1H,3H,5H)-trione
Database identifiers
- CAS
66108-42-7- PubChem CID
- 360573
- ChEMBL
CHEMBL1988877- EC Number
- 660-839-9
- Nikkaji
- J3.510.333C
Properties
Computed structural properties
- XLogP
- 3.5
- Topological polar surface area
- 75.3 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 1
- Heavy atoms
- 24
- Formal charge
- 0
- Complexity
- 553
Physicochemical properties
- Symbol(GHS)
- 9 · GHS09
- Signal word
- Warning
- Hazard statements
- 400 · H400
- Precautionary statements
- 273 · P273-P391-P501
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Warning
H400 (100%): Very toxic to aquatic life [Warning Hazardous to the aquatic environment, acute hazard]
P273, P391, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 38 reports by companies from 1 notifications to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesAquatic Acute 1 (100%)
Safety data
- Signal word
- Warning
- Symbol(GHS)
- GHS09
- Hazard statements
- H400
- Precautionary statements
- P273-P391-P501
Chemistry & industry
Suppliers1 total
Sigma-Aldrich西格玛奥德里奇(上海)贸易有限公司021-61415566 800-8193336 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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