Compound: barbital
SMILES: O=C1NC(=O)C(CC)(CC)C(N1)=O
InChIKey: FTOAOBMCPZCFFF-UHFFFAOYSA-N
Synonyms: barbital, Barbitone, 5,5-Diethylbarbituric acid, 57-44-3, Diethylmalonylurea, Ethylbarbital, Diemal, DEBA, DTXSID5022643, 5,5-diethylpyrimidine-2,4,6(1H,3H,5H)-trione, 5WZ53ENE2P, NSC-31352, CHEBI:31252, DTXCID802643, RefChem:388818, 200-331-2, Veronal, Vesperal, Malonal, Uronal, Diethylbarbitone, Dormonal, Hypnogene, Veroletten, Verolettin, Sedeval, Diethylbarbituric acid, 5,5-Diethyl-2,4,6(1H,3H,5H)-pyrimidinetrione, 2,4,6(1H,3H,5H)-Pyrimidinetrione, 5,5-diethyl-, 5,5-diethyl-1,3-diazinane-2,4,6-trione, Barbituric acid, 5,5-diethyl-, Kyselina 5,5-diethylbarbiturova, NSC 31352, Barbitonum, Diemalum, Barbital (VAN), Barbitale [DCIT], NCGC00159419-02, NCGC00159419-04, Barbitale, Barbitalum, Barbitalum [INN-Latin], Diethyl-barbituric acid, Barbital (1.0mg/ml in Acetonitrile), CAS-57-44-3, CCRIS 7420, Kyselina 5,5-diethylbarbiturova [Czech], EINECS 200-331-2, UNII-5WZ53ENE2P, BRN 0163999, AI3-02727, Barbital [INN:BAN:JAN:NF], DEA No. 2145, diethylmalonyl urea, BARBITAL [INN], BARBITAL [JAN], BARBITAL [MI], BARBITAL [VANDF], Barbital (JP18/INN), BARBITAL [MART.], BARBITAL [WHO-DD], CHEMBL444, Epitope ID:117124, Barbituric acid,5-diethyl-, 5,5-diethyl-barbituric acid, Oprea1_012884, Oprea1_497227, SCHEMBL43818, 5-24-09-00137 (Beilstein Handbook Reference), Barbital, 1mg/ml in Methanol, BARBITAL [EP IMPURITY], SCHEMBL1905256, BARBITAL [EP MONOGRAPH], SCHEMBL28038823, Barbital 0.1 mg/ml in Methanol, Barbital 1.0 mg/ml in Methanol, Pharmakon1600-01900040, WLN: T6VMVMV FHJ F2 F2, NSC31352, Barbital (1 mg/ml in Acetonitrile), Tox21_111650, NSC759567, AKOS015903028, Tox21_111650_1, Barbital, BioXtra, >=99.0% (T), CCG-214014, DB01483, FB18141, NSC-759567, NCGC00159419-03, SBI-0207064.P001, NS00003391, D01740, AB00443731_03, 2,6(1H,3H,5H)-Pyrimidinetrione, 5,5-diethyl-, Q412409, SR-01000872752, SR-01000872752-1, BRD-K83359602-001-01-5, BRD-K83359602-001-02-3, pyrimidine-2,4,6(1H,3H,5H)-trione, 5,5-diethyl-, Barbital, European Pharmacopoeia (EP) Reference Standard, InChI=1/C8H12N2O3/c1-3-8(4-2)5(11)9-7(13)10-6(8)12/h3-4H2,1-2H3,(H2,9,10,11,12,13
Theoretical properties:
molecular_formula: C8H12N2O3
molecular_weight: 184.19 g/mol
exact_mass: 184.08479225 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 2
heavy_atom_count: 13
topological_polar_surface_area: 75.3 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: 5,5-diethylbarbituric acid is a member of the class of barbiturates, the structure of which is that of barbituric acid substituted at C-5 by two ethyl groups. Formerly used as a hypnotic (sleeping aid). It has a role as a drug allergen.
chebi: A member of the class of barbiturates, the structure of which is that of barbituric acid substituted at C-5 by two ethyl groups. Formerly used as a hypnotic (sleeping aid).
chembl: BARBITAL is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.
wikipedia: Barbital (or barbitone), sold under the brand names Veronal for the pure acid and Medinal for the sodium salt, was the first commercially available barbiturate. It was used as a sleeping aid (hypnotic) from 1903 until the mid-1950s. The chemical names for barbital are diethylmalonyl urea or diethylbarbituric acid; hence, the sodium salt is known also as sodium diethylbarbiturate.