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162254700 molecular structure
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5-(2H5)ethyl-5-(3-methylbutyl)-1,3-diazinane-2,4,6-trione

ChemBase ID: 160565
Molecular Formular: C11H18N2O3
Molecular Mass: 226.27222
Monoisotopic Mass: 226.13174245
SMILES and InChIs

SMILES:
C1(=O)NC(=O)C(C(=O)N1)(CCC(C)C)CC
Canonical SMILES:
CCC1(CCC(C)C)C(=O)NC(=O)NC1=O
InChI:
InChI=1S/C11H18N2O3/c1-4-11(6-5-7(2)3)8(14)12-10(16)13-9(11)15/h7H,4-6H2,1-3H3,(H2,12,13,14,15,16)
InChIKey:
VIROVYVQCGLCII-UHFFFAOYSA-N

Cite this record

CBID:160565 http://www.chembase.cn/molecule-160565.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-(2H5)ethyl-5-(3-methylbutyl)-1,3-diazinane-2,4,6-trione
IUPAC Traditional name
5-(2H5)ethyl-5-(3-methylbutyl)-1,3-diazinane-2,4,6-trione
Synonyms
5-(Ethyl-d5)-5-(3-methylbutyl)-2,4,6(1H,3H,5H)-pyrimidinetrione
5-(Ethyl-d5)-5-isopentylbarbituric Acid
5-Isoamyl-5-(ethyl-d5)barbituric Acid
Amal-d5
Amital-d5
Amobarbitone-d5
Amospan-d5
Amybal-d5
Amylbarbitone-d5
Amylobarbital-d5
Amytal-d5
Barbamyl Acid-d5
Binoctal-d5
Dorlotyn-d5
Ethylisopentylbarbituric Acid-d5
Eunoctal-d5
Isopentobarbital-d5
Mylodorm-d5
Pentymal-d5
Schiwanox-d5
Sednotic-d5
Somnal-d5
Sumital-d5
NSC 32406-d5
Amobarbital-d5
PubChem SID
162254700
PubChem CID
45038160

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC A634102 external link Add to cart
PubChem 45038160 external link
Data Source Data ID Price
TRC
A634102 external link Add to cart Please log in.
Data Source Data ID
PubChem 45038160 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.484748  H Acceptors
H Donor LogD (pH = 5.5) 1.8928068 
LogD (pH = 7.4) 1.8593216  Log P 1.8932513 
Molar Refractivity 58.0029 cm3 Polarizability 22.809618 Å3
Polar Surface Area 75.27 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Alcohol expand Show data source
Water, expand Show data source
Apperance
Crystalline Solid expand Show data source
Melting Point
156-1580C expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - A634102 external link
Labelled Amobarbital (A634100). Sedative, hypnotic.Controlled substance (depressant).

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Fliri, A., et al.: J. Med. Chem., 52, 8038 (2009)
  • • Licata, S., et al.: Neuropharmacol., 58, 357 (2009)
  • • Fourches, D., et al.: Chem. Res. Toxicol., 23, 171 (2009)
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PATENTS

PATENTS

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INTERNET

INTERNET

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