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125-40-6 molecular structure
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5-(butan-2-yl)-5-ethyl-1,3-diazinane-2,4,6-trione

ChemBase ID: 122
Molecular Formular: C10H16N2O3
Molecular Mass: 212.24564
Monoisotopic Mass: 212.11609238
SMILES and InChIs

SMILES:
O=C1NC(=O)NC(=O)C1(C(CC)C)CC
Canonical SMILES:
CCC(C1(CC)C(=O)NC(=O)NC1=O)C
InChI:
InChI=1S/C10H16N2O3/c1-4-6(3)10(5-2)7(13)11-9(15)12-8(10)14/h6H,4-5H2,1-3H3,(H2,11,12,13,14,15)
InChIKey:
ZRIHAIZYIMGOAB-UHFFFAOYSA-N

Cite this record

CBID:122 http://www.chembase.cn/molecule-122.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-(butan-2-yl)-5-ethyl-1,3-diazinane-2,4,6-trione
IUPAC Traditional name
butabarbital
Brand Name
Butabarb
Butalan
Butatab
Butatal
Buticaps
Butisol
Butisol Sodium
Medarsed
Nilox
Sarisol
Sarisol No. 1
Unicelles
Synonyms
Butabarbital Sodium
Butabarbitone
Secbubarbital
Secbutobarbitone
Secbutobarbital
Secbutabarbital
Sodium Butabarbital
Butrate
Butabarbital
5-Ethyl-5-(1-methylpropyl)-2,4,6(1H,3H,5H)-pyrimidinetrione
5-sec-Butyl-5-ethyl-Barbituric Acid
5-sec-Butyl-5-ethylbarbituric Acid
Butabarb
Butatab
Butatal
Medarsed
NSC 27517
Nilox
Unicelles
sec-Butobarbitone
Butabarbital
Butisol
CAS Number
125-40-6
PubChem SID
160963585
46505051
PubChem CID
2479
CHEBI ID
3228
CHEMBL
449
Chemspider ID
2385
DrugBank ID
DB00237
KEGG ID
D03180
Unique Ingredient Identifier
P0078O25A9
Wikipedia Title
Butabarbital
Medline Plus
a682417

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
TRC
B689920 external link Add to cart Please log in.

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem ALOGPS 2.1
Acid pKa 8.482024  H Acceptors
H Donor LogD (pH = 5.5) 1.4482353 
LogD (pH = 7.4) 1.4145478  Log P 1.4486825 
Molar Refractivity 53.4019 cm3 Polarizability 20.98239 Å3
Polar Surface Area 75.27 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
Log P 1.7  LOG S -2.18 
Solubility (Water) 1.39e+00 g/l 

PROPERTIES

PROPERTIES

Physical Property Safety Information Pharmacology Properties Product Information Bioassay(PubChem)
Solubility
1360 mg/L expand Show data source
Hydrophobicity(logP)
1.5 expand Show data source
MSDS Link
Download expand Show data source
Half Life
100 hours expand Show data source
Legal Status
Schedule III (Canada) expand Show data source
Schedule III (US) expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

DrugBank DrugBank TRC TRC Wikipedia Wikipedia
DrugBank - DB00237 external link
Item Information
Drug Groups illicit; approved
Description Butabarbital (trade name Butisol) is a prescription barbiturate sleep aid. Butabarbital has a particularly fast onset of effects and short duration of action compared to other barbiturates, which makes it useful for certain applications such as treating severe insomnia and relieving anxiety before surgical procedures; however it is also relatively dangerous particularly when combined with alcohol, and so is now rarely used, although it is still prescribed in some Eastern European and South American countries. Its short duration of action gives butabarbital a high abuse potential, comparable to secobarbital. [Wikipedia]
Indication For short-term treatment of insomnia and anxiety disorders
Pharmacology Butabarbital, a barbiturate, is used for the treatment of short term insomnia. It belongs to a group of medicines called central nervous system (CNS) depressants that induce drowsiness and relieve tension or nervousness. Little analgesia is conferred by barbiturates; their use in the presence of pain may result in excitation.
Toxicity Signs of overdose include confusion (severe), decrease in or loss of reflexes, drowsiness (severe), fever, irritability (continuing), low body temperature, poor judgment, shortness of breath or slow or troubled breathing, slow heartbeat, slurred speech, staggering, trouble in sleeping, unusual movements of the eyes, weakness (severe).
Affected Organisms
Humans and other mammals
Elimination Barbiturates are metabolized primarily by the hepatic microsomal enzyme system, and most metabolic products are excreted in the urine.
External Links
Wikipedia
Drugs.com
Toronto Research Chemicals - B689920 external link
Controlled substance (depressant). Sedative, hypnotic.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Heller, D., et al.: J. Agric. Food Chem., 49, 4597 (2001)
  • • Ramirez, A., et al.: Anal. Chem., 79, 3155 (2001)
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PATENTS

PATENTS

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INTERNET

INTERNET

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