Basic information
- CAS
23069-97-8- Standard SMILES
Cn1c(O)c(C=Nc2ccccc2)c(=O)n(C)c1=O- InChIKey
FEBQQBVJYYYHAP-UHFFFAOYSA-N- Molecular formula
- C13H13N3O3
- Average molar mass
- 259.26 g/mol
- Monoisotopic mass
- 259.09569129
Names & identifiers
- Preferred name
- 5-(Anilinomethylene)-1,3-dimethylbarbituric acid
- IUPAC
- 6-hydroxy-1,3-dimethyl-5-(phenyliminomethyl)pyrimidine-2,4-dione
- English name
- 1,3-dimethyl-5-[(phenylamino)methylidene]pyrimidine-2,4,6(1H,3H,5H)-trione
- Molecular formula
- C13H13N3O3
- Molecular weight
- 259.26
Names & synonyms
23069-97-8RefChem:5307215-(Anilinomethylene)-1,3-dimethylbarbituric acid664-116-95-(anilinomethylene)-1,3-dimethyl-2,4,6(1H,3H,5H)-pyrimidinetrione1,3-dimethyl-5-[(phenylamino)methylidene]-1,3-diazinane-2,4,6-trione6-hydroxy-1,3-dimethyl-5-(phenyliminomethyl)pyrimidine-2,4-dioneMFCD001273096-hydroxy-1,3-dimethyl-5-[(phenylimino)methyl]-1,2,3,4-tetrahydropyrimidine-2,4-dioneBAS 00989784MLS001182037CHEMBL1896354
Show more names
2,4,6(1H,3H,5H)-Pyrimidinetrione, 1,3-dimethyl-5-[(phenylamino)methylene]-
SCHEMBL15080557HMS1676C22HMS2858D24YAA06997STK1818131,3-dimethyl-5-[(phenylamino)methylidene]pyrimidine-2,4,6(1H,3H,5H)-trioneAKOS0005757601,3-dimethyl-5-anilinomethylenebarbituric
Database identifiers
- CAS
23069-97-8- PubChem CID
- 2320102
- ChEMBL
CHEMBL1896354
Properties
Computed structural properties
- XLogP
- 0.8
- Topological polar surface area
- 73.2 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 2
- Heavy atoms
- 19
- Formal charge
- 0
- Complexity
- 450
Experimental & physicochemical properties
Solubility24 [ug/mL] (The mean of the results at pH 7.4)
Physicochemical properties
- Melting point
- 198 · 198-199 °C(Solv: ethanol (64-17-5))
- Boiling point
- 364.1 · 364.1±52.0 °C(Predicted)
- Density
- 1.419 · 1.419±0.06 g/cm3(Predicted)
- pka
- -1.4 · -1.40±0.20(Predicted)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 315 · H315-H335-H319
- Precautionary statements
- 264 · P264-P280-P302+P352-P321-P332+P313-P362-P264-P280-P305+P351+P338-P337+P313P
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
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, 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. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesSkin Irrit. 2 (100%)
Safety data
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H315-H335-H319
- Precautionary statements
- P264-P280-P302+P352-P321-P332+P313-P362-P264-P280-P305+P351+P338-P337+P313P
Chemistry & industry
Suppliers4 total
Interbioscreen Ltd.[email protected]
西格玛奥德里奇（上海）贸易有限公司21-20338288 · [email protected]
OTAVA-BB[email protected]
宝欧信特生物科技（苏州）有限公司51288865780 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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