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76-73-3 molecular structure
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5-(pentan-2-yl)-5-(prop-2-en-1-yl)-1,3-diazinane-2,4,6-trione

ChemBase ID: 130315
Molecular Formular: C12H18N2O3
Molecular Mass: 238.28292
Monoisotopic Mass: 238.13174245
SMILES and InChIs

SMILES:
O=C1NC(=O)NC(=O)C1(C(C)CCC)CC=C
Canonical SMILES:
CCCC(C1(CC=C)C(=O)NC(=O)NC1=O)C
InChI:
InChI=1S/C12H18N2O3/c1-4-6-8(3)12(7-5-2)9(15)13-11(17)14-10(12)16/h5,8H,2,4,6-7H2,1,3H3,(H2,13,14,15,16,17)
InChIKey:
KQPKPCNLIDLUMF-UHFFFAOYSA-N

Cite this record

CBID:130315 http://www.chembase.cn/molecule-130315.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-(pentan-2-yl)-5-(prop-2-en-1-yl)-1,3-diazinane-2,4,6-trione
IUPAC Traditional name
secobarbital
Brand Name
Seconal
Synonyms
Secobarbital solution
Secobarbital
Secobarbital
5-(1-Methylbutyl)-5-(2-propen-1-yl)-2,4,6(1H,3H,5H)-pyrimidinetrione
(RS)-Secobarbital
(+/-)-Quinalbarbitone
5-Allyl-5-(1-methylbutyl)barbituric Acid
Evronal
Hypotrol
Immenox
Meballymal
Quinalbarbital
Quinalbarbitone
Secobarbitone
Seconal
Somatarax
司可巴比妥 溶液
5-烯丙基-5-(1-甲基丁基)巴比妥酸
西康乐
速可眠
司可巴比妥
CAS Number
76-73-3
EC Number
200-982-2
MDL Number
MFCD00056088
PubChem SID
24899579
24899481
162224594
PubChem CID
5193
CHEBI ID
9073
ATC CODE
N05CA06
QN51AA02
CHEMBL
447
Chemspider ID
5005
DrugBank ID
DB00418
KEGG ID
D00430
Unique Ingredient Identifier
1P7H87IN75
Wikipedia Title
Secobarbital
Medline Plus
a682386

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.478766  H Acceptors
H Donor LogD (pH = 5.5) 2.0333812 
LogD (pH = 7.4) 1.9994502  Log P 2.0338318 
Molar Refractivity 62.648 cm3 Polarizability 24.39162 Å3
Polar Surface Area 75.27 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Pharmacology Properties Product Information Bioassay(PubChem)
Flash Point
11 °C expand Show data source
51.8 °F expand Show data source
RTECS
CP9450000 expand Show data source
European Hazard Symbols
Flammable Flammable (F) expand Show data source
Toxic Toxic (T) expand Show data source
UN Number
1230 expand Show data source
2811 expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
1 expand Show data source
3 expand Show data source
Hazard Class
3 expand Show data source
6.1 expand Show data source
Packing Group
2 expand Show data source
3 expand Show data source
Risk Statements
11-23/24/25-39/23/24/25 expand Show data source
25-36/37/38 expand Show data source
Safety Statements
16-36/37-45 expand Show data source
26-45 expand Show data source
GHS Pictograms
GHS02 expand Show data source
GHS06 expand Show data source
GHS08 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H225-H301-H311-H331-H370 expand Show data source
H301-H315-H319-H335 expand Show data source
GHS Precautionary statements
P210-P260-P280-P301 + P310-P311 expand Show data source
P261-P301 + P310-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter expand Show data source
Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges expand Show data source
RID/ADR
UN 1230 3/PG 2 expand Show data source
UN 2811 6.1/PG 3 expand Show data source
Drug Control
Home Office Schedule 2; stupéfiant; kontrollierte Droge in Deutschland expand Show data source
USDEA Schedule II; Home Office Schedule 2; stupéfiant; kontrollierte Droge in Deutschland; regulated under CDSA - not available from Sigma-Aldrich Canada expand Show data source
Storage Temperature
2-8°C expand Show data source
Admin Routes
Oral expand Show data source
Excretion
Renal expand Show data source
Half Life
15-40 hours expand Show data source
Metabolism
Hepatic expand Show data source
Protein Bound
45-60% expand Show data source
Legal Status
Schedule II, except when combined in a dosage unit with another active drug (in which case Schedule III) (US) expand Show data source
Pregnancy Category
D (United States) expand Show data source
Concentration
1.0 mg/mL in methanol expand Show data source
1.0 mg/mL±5% in methanol expand Show data source
Grade
analytical standard, for drug analysis expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

Wikipedia Wikipedia TRC TRC
Toronto Research Chemicals - S235000 external link
Barbiturates are being widely used as antiepileptics, hypnotics, and anesthetics.Controlled substance.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Inaba, T., et al.: Clin. Pharm. Ther., 20, 439 (1976)
  • • Sun, S., et al.: J. Pharm. Sci., 66, 477 (1976)
  • • Coudore, F., et al.: J .Anal. Toxicol., 17, 109 (1976)
  • • Ferslew, K., et al.: J. Forensic Sci., 40, 245 (1976)
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PATENTS

PATENTS

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INTERNET

INTERNET

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