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HuagongsheHuagongshe Chemistry Print Report · For research reference only
HCID 166340Generated: October 24, 2026

2,4,6(1H,3H,5H)-Pyrimidinetrione, 5-phenyl-1-(phenylmethyl)-

1-BENZYL-5-PHENYLBARBITURIC ACID · 1-Benzyl-5-phenylpyrimidine-2,4,6(1H,3H,5H)-trione · LABOTEST-BB LT00454619 · Barbituric Acid Impurity 4 · BENZYL-5-PHENYLBARBITURIC ACID · 5-Phenyl-1-benzylbarbituric acid · 1-Benzyl-5-phenyl-1-barbituric acid · 1-Benzyl-5-phenylbarbituric Acid >SODIUM1-BENZYL-5-PHENYLBARBITURICACID

https://huagongshe.com/en/chemical/166340

2,4,6(1H,3H,5H)-Pyrimidinetrione, 5-phenyl-1-(phenylmethyl)- molecular structure

Identifiers & Physical Properties

CAS No.72846-00-5
Molecular formulaC17H14N2O3
Average molar mass294.3 g/mol
Monoisotopic mass294.10044231 g/mol
SMILESO=C1NC(=O)N(Cc2ccccc2)C(=O)C1c1ccccc1
InChIKeyKCWWCWMGJOWTMY-UHFFFAOYSA-N
PubChem CID166340
EC No.276-940-2
DTXSIDDTXSID10888290

Chemical & Physical Properties

XLogP2.2
Topological polar surface area66.5
Hydrogen bond donors1
Hydrogen bond acceptors3
Rotatable bonds3
Heavy atoms22
Formal charge0
Complexity451
Melting point163-165°C
Density1.304±0.06 g/cm3(Predicted)
pKa (acidity coefficient)4.29±0.20(Predicted)
SolubilitySoluble in acetone. Slightly soluble in water.
InChIInChI=1S/C17H14N2O3/c20-15-14(13-9-5-2-6-10-13)16(21)19(17(22)18-15)11-12-7-3-1-4-8-12/h1-10,14H,11H2,(H,18,20,22)
InChIKeyKCWWCWMGJOWTMY-UHFFFAOYSA-N
SMILESC1(=O)N(CC2=CC=CC=C2)C(=O)C(C2=CC=CC=C2)C(=O)N1
LogP (partition coefficient)2.3 at 20℃
CAS DataBase Reference72846-00-5(CAS DataBase Reference)
EPA Substance Registry System2,4,6(1H,3H,5H)-Pyrimidinetrione, 5-phenyl-1-(phenylmethyl)- (72846-00-5)
GHS pictogramGHS07
Signal wordWarning
GHS hazard statementsH319-H302
GHS precautionary statementsP264-P270-P301+P312-P330-P501-P264-P280-P305+P351+P338-P337+P313P
Hazard symbolsT
Risk statements (R)25
Safety statements (S)22-24/25-45
TSCA inventory statusTSCA listed
REACH registrationsActive

Safety & Regulations

GHS classificationThis chemical does not meet GHS hazard criteria for 11.1% (5 of 45) of reports.DangerH301 (84.4%): Toxic if swallowed [Danger Acute toxicity, oral]P264, P270, P301+P316, P321, P330, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 45 reports by companies from 3 notifications to the ECHA C&L Inventory.
Regulatory informationStatus: Active Update: 08-04-2019 https://echa.europa.eu/registration-dossier/-/registered-dossier/275661-Benzyl-5-phenylbarbituric acid: Does not have an individual approval but may be used as a component in a product covered by a group standard. It is not approved for use as a chemical in its own right.
Hazard Classes and CategoriesAcute Tox. 3 (84.4%)
TSCA inventory statusTSCA listed
Risk statements (R)25
Signal wordWarning
GHS pictogramGHS07
Hazard symbolsT
Safety statements (S)22-24/25-45
GHS hazard statementsH319-H302
REACH registrationsActive
GHS precautionary statementsP264-P270-P301+P312-P330-P501-P264-P280-P305+P351+P338-P337+P313P

Applications & Uses

Uses

1-Benzyl-5-phenylbarbituric acid is useful as a pharmaceutical intermediate in organic synthesis.