Basic information
- CAS
76-76-6- Standard SMILES
CCC1(C(C)C)C(=O)NC(=O)NC1=O- InChIKey
HHLXJTDUHFBYAU-UHFFFAOYSA-N- Molecular formula
- C9H14N2O3
- Average molar mass
- 198.22 g/mol
- Monoisotopic mass
- 198.10044231
Names & identifiers
- Preferred name
- 5-Ethyl-5-(1-methylethyl)-2,4,6(1H,3H,5H)-pyrimidinetrione
- IUPAC
- 5-ethyl-5-propan-2-yl-1,3-diazinane-2,4,6-trione
- English name
- Probarbital
- Molecular formula
- C9H14N2O3
- Molecular weight
- 198.22
Names & synonyms
PROBARBITALProbarbitoneIpral5-Ethyl-5-isopropylbarbituric acid76-76-6Barbituric acid, 5-ethyl-5-isopropyl-R87TF75S6O5-Ethyl-5-(1-methylethyl)-2,4,6(1H,3H,5H)-pyrimidinetrione2,4,6(1H,3H,5H)-Pyrimidinetrione, 5-ethyl-5-(1-methylethyl)-NSC-120742DTXSID30226897RefChem:1072892
Show more names
ETHYL ISOPROPYLBARBITURIC ACID
DTXCID60149388VasalginEthylisopropylbarbituric acidIsopropyl ethyl barbituric acidNSC 1207425-ethyl-5-propan-2-yl-1,3-diazinane-2,4,6-trioneBRN 0167241UNII-R87TF75S6O
Database identifiers
- CAS
76-76-6- PubChem CID
- 6455
- DTXSID
DTXSID30226897- ChEMBL
CHEMBL2110696- UNII
- R87TF75S6O
- Nikkaji
- J4.553E
Properties
Computed structural properties
- XLogP
- 1
- Topological polar surface area
- 75.3 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 2
- Heavy atoms
- 14
- Formal charge
- 0
- Complexity
- 276
Experimental & physicochemical properties
DrugsDEA NFLIS-Drug Category -> Depressants and Tranquilizers
LogP0.97
Physicochemical properties
- Melting point
- 203 °C · 203°C
- Boiling point
- 335.53 °C · 335.53°C (rough estimate)
- Density
- 1.2119 · 1.2119 (rough estimate)
- refractive index
- 1.4922 · 1.4922 (estimate)
- pka
- 7.93 · 7.93±0.10(Predicted)
- Water Solubility
- 1.21 g/L · 1.21g/L(25 ºC)
- FDA UNII
- 87 TF75S6O · R87TF75S6O
Chemistry & industry
Suppliers2 total
TargetMol 中国（陶术生物）400-821-0310 15002144251 · [email protected]
湖北玖天生物医药科技有限公司027-88013699 17354350817 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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