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58359-49-2 molecular structure
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5-ethyl-1-hydroxy-5-(3-methylbutyl)-1,3-diazinane-2,4,6-trione

ChemBase ID: 170107
Molecular Formular: C11H18N2O4
Molecular Mass: 242.27162
Monoisotopic Mass: 242.12665707
SMILES and InChIs

SMILES:
C1(=O)N(C(=O)C(C(=O)N1)(CCC(C)C)CC)O
Canonical SMILES:
CCC1(CCC(C)C)C(=O)NC(=O)N(C1=O)O
InChI:
InChI=1S/C11H18N2O4/c1-4-11(6-5-7(2)3)8(14)12-10(16)13(17)9(11)15/h7,17H,4-6H2,1-3H3,(H,12,14,16)
InChIKey:
YEUMGUWIUSGGRU-UHFFFAOYSA-N

Cite this record

CBID:170107 http://www.chembase.cn/molecule-170107.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-ethyl-1-hydroxy-5-(3-methylbutyl)-1,3-diazinane-2,4,6-trione
IUPAC Traditional name
5-ethyl-1-hydroxy-5-(3-methylbutyl)-1,3-diazinane-2,4,6-trione
Synonyms
5-Ethyl-1-hydroxy-5-(3-methylbutyl)-2,4,6(1H,3H,5H)-pyrimidinetrione
N-Hydroxy Amylobarbitone
N-Hydroxy Amobarbital
CAS Number
58359-49-2
PubChem SID
164226017
PubChem CID
181178

DATA SOURCES

DATA SOURCES

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Data Source Data ID
TRC H797500 external link Add to cart
PubChem 181178 external link
Data Source Data ID Price
TRC
H797500 external link Add to cart Please log in.
Data Source Data ID
PubChem 181178 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 7.26065  H Acceptors
H Donor LogD (pH = 5.5) 1.8826346 
LogD (pH = 7.4) 1.5166696  Log P 1.8900695 
Molar Refractivity 59.7675 cm3 Polarizability 23.48295 Å3
Polar Surface Area 86.71 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

TRC TRC
Toronto Research Chemicals - H797500 external link
A metabolite of Amobarbital (A634100).

REFERENCES

REFERENCES

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  • • Tang, B.K., et al.: Drug Metab. Dispos., 3, 479 (1975)
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PATENTS

PATENTS

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INTERNET

INTERNET

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