5,5-Diphenylbarbituric acid
Basic information
- CAS
21914-07-8- Standard SMILES
O=C1NC(=O)C(c2ccccc2)(c2ccccc2)C(=O)N1- InChIKey
IKVPZYAOGOJTLK-UHFFFAOYSA-N- Molecular formula
- C16H12N2O3
- Average molar mass
- 280.28 g/mol
- Monoisotopic mass
- 280.08479225
Overview
RN given refers to parent cpd
Names & identifiers
- Preferred name
- 5,5-Diphenylbarbituric acid
- IUPAC
- 5,5-diphenyl-1,3-diazinane-2,4,6-trione
- English name
- 5,5-diphenylbarbituric acid
- Molecular formula
- C16H12N2O3
- Molecular weight
- 280.28
Names & synonyms
5,5-Diphenylbarbituric acid21914-07-8Barbituric acid, 5,5-diphenyl-UKJ3RFZ0Z4NSC-805405,5-Diphenyl-2,4,6(1H,3H,5H)-pyrimidinetrione2,4,6(1H,3H,5H)-Pyrimidinetrione, 5,5-diphenyl-DTXSID90176329RefChem:101051DTXCID70988205,5-diphenyl-1,3-diazinane-2,4,6-trioneT-2007
Show more names
T 2007,T20075-Diphenylbarbituric acid5,5-DIPHENYLBARBITURIC ACID(WXG01726)
NSC 80540diphenylbarbituric acidUNII-UKJ3RFZ0Z4Cambridge id 5240994Barbituric acid,5-diphenyl-Oprea1_285542CBDivE_0114145,5- diphenylbarbituric acid
Database identifiers
- CAS
21914-07-8- PubChem CID
- 46484
- DTXSID
DTXSID90176329- ChEMBL
CHEMBL511719- UNII
- UKJ3RFZ0Z4
- Nikkaji
- J54.573B
Properties
Computed structural properties
- XLogP
- 2.2
- Topological polar surface area
- 75.3 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 2
- Heavy atoms
- 21
- Formal charge
- 0
- Complexity
- 408
Experimental & physicochemical properties
LogP1.96
Physicochemical properties
- Melting point
- 290 · 290-292 °C
- Boiling point
- 423.01 °C · 423.01°C (rough estimate)
- Density
- 1.1913 · 1.1913 (rough estimate)
- refractive index
- 1.58 · 1.5800 (estimate)
- pka
- 7.23 · 7.23±0.10(Predicted)
- Water Solubility
- 17.85 mg/L · 17.85mg/L(temperature not stated)
- FDA UNII
- 3 RFZ0Z4 · UKJ3RFZ0Z4
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Related reactions
5 records
Compound notes
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