Basic information
- CAS
36226-64-9- Standard SMILES
CCC1(Cc2ccccc2)C(=O)NC(=O)NC1=O- InChIKey
AMSPRCOZAYSJJZ-UHFFFAOYSA-N- Molecular formula
- C13H14N2O3
- Average molar mass
- 246.26 g/mol
- Monoisotopic mass
- 246.10044231
Names & identifiers
- Preferred name
- Barbituric acid, 5-benzyl-5-ethyl-
- IUPAC
- 5-benzyl-5-ethyl-1,3-diazinane-2,4,6-trione
- English name
- 5-Ethyl-5β-benzylpyrimidine-2,4,6(1H,3H,5H)-trione
- Molecular formula
- C13H14N2O3
- Molecular weight
- 246.26
Names & synonyms
BenzylbarbitalEthylbenzylbarbituric acid5-Benzyl-5-ethylbarbituric acid36226-64-9BARBITURIC ACID, 5-BENZYL-5-ETHYL-BRN 02279132,4,6(1H,3H,5H)-Pyrimidinetrione, 5-ethyl-5-(phenylmethyl)-DTXSID501897785-24-09-00312 (Beilstein Handbook Reference)RefChem:320777DTXCID101122692,4,6(1H,3H,5H)-Pyrimidinetrione, 5-ethyl-5-(phenylmethyl)-(9CI)
Show more names
5-Ethyl-5β-benzylpyrimidine-2,4,6(1H,3H,5H)-trione5-Ethyl-5-(phenylmethyl)-2,4,6(1H,3H,5H)-pyrimidinetrione
5-Ethyl-5beta-benzylpyrimidine-2,4,6(1H,3H,5H)-trione5-benzyl-5-ethyl-1,3-diazinane-2,4,6-trioneCBMicro_013374Cambridge id 5174607Oprea1_760767SMSF0004091AKOS024378446CB03690
Database identifiers
- CAS
36226-64-9- PubChem CID
- 37405
- DTXSID
DTXSID50189778- Nikkaji
- J54.472H
Properties
Computed structural properties
- XLogP
- 1.8
- Topological polar surface area
- 75.3 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 3
- Heavy atoms
- 18
- Formal charge
- 0
- Complexity
- 352
Physicochemical properties
- Melting point
- 206 · 206-207 °C
- Boiling point
- 389.26 °C · 389.26°C (rough estimate)
- Density
- 1.1855 · 1.1855 (rough estimate)
- refractive index
- 1.645 · 1.6450 (estimate)
- pka
- 7.79 · 7.79±0.10(Predicted)
- Toxicity
- 400 mg/kg · LDLo orl-cat: 400 mg/kg JPETAB 26,371,25
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- Toxicity
- LDLo orl-cat: 400 mg/kg JPETAB 26,371,25
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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