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125-55-3 molecular structure
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5-(2-bromoprop-2-en-1-yl)-1-methyl-5-(propan-2-yl)-1,3-diazinane-2,4,6-trione

ChemBase ID: 130304
Molecular Formular: C11H15BrN2O3
Molecular Mass: 303.1524
Monoisotopic Mass: 302.02660435
SMILES and InChIs

SMILES:
O=C1N(C(=O)NC(=O)C1(CC(=C)Br)C(C)C)C
Canonical SMILES:
BrC(=C)CC1(C(C)C)C(=O)NC(=O)N(C1=O)C
InChI:
InChI=1S/C11H15BrN2O3/c1-6(2)11(5-7(3)12)8(15)13-10(17)14(4)9(11)16/h6H,3,5H2,1-2,4H3,(H,13,15,17)
InChIKey:
WGMASVSHOSNKMF-UHFFFAOYSA-N

Cite this record

CBID:130304 http://www.chembase.cn/molecule-130304.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-(2-bromoprop-2-en-1-yl)-1-methyl-5-(propan-2-yl)-1,3-diazinane-2,4,6-trione
IUPAC Traditional name
narcobarbital sodium salt
Synonyms
5-(2-Bromo-2-propen-1-yl)-1-methyl-5-(1-methylethyl)-2,4,6(1H,3H,5H)-pyrimidinetrione
5-(2-Bromoallyl)-5-isopropyl-1-methylbarbituric Acid
Enibomal
Narcobarbital
Narcodorm
Narcovene
Narcovene S
Narkotal
Pronarcon
Narcobarbital
CAS Number
125-55-3
PubChem SID
162224583
PubChem CID
18735
ATC CODE
N01AG01
CHEMBL
92963
Chemspider ID
17691
KEGG ID
C17722
Wikipedia Title
Narcobarbital

DATA SOURCES

DATA SOURCES

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Data Source Data ID Price
TRC
N378800 external link Add to cart Please log in.

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.490758  H Acceptors
H Donor LogD (pH = 5.5) 1.613496 
LogD (pH = 7.4) 1.5804534  Log P 1.6139343 
Molar Refractivity 66.0309 cm3 Polarizability 25.430593 Å3
Polar Surface Area 66.48 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
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Certificate of Analysis
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DETAILS

DETAILS

Wikipedia Wikipedia TRC TRC
Toronto Research Chemicals - N378800 external link
A Barbituric acid derivative.

REFERENCES

REFERENCES

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  • • Walters, W., et al.: Drug Discov. Today, 3, 160 (1998)
  • • Gozalbes, R., et al.: Antimicrob. Agents Chemother., 44, 2764 (1998)
  • • Molnar, L., et al.: Bioorg. Med. Chem. Lett.,12, 419 (1998)
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PATENTS

PATENTS

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INTERNET

INTERNET

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