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73738-05-3 molecular structure
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5-(2H5)ethyl-5-phenyl-1,3-diazinane-2,4,6-trione

ChemBase ID: 176483
Molecular Formular: C12H12N2O3
Molecular Mass: 232.23528
Monoisotopic Mass: 232.08479225
SMILES and InChIs

SMILES:
C1(C(=O)NC(=O)NC1=O)(CC)c1ccccc1
Canonical SMILES:
CCC1(C(=O)NC(=O)NC1=O)c1ccccc1
InChI:
InChI=1S/C12H12N2O3/c1-2-12(8-6-4-3-5-7-8)9(15)13-11(17)14-10(12)16/h3-7H,2H2,1H3,(H2,13,14,15,16,17)
InChIKey:
DDBREPKUVSBGFI-UHFFFAOYSA-N

Cite this record

CBID:176483 http://www.chembase.cn/molecule-176483.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-(2H5)ethyl-5-phenyl-1,3-diazinane-2,4,6-trione
IUPAC Traditional name
5-(2H5)ethyl-5-phenyl-1,3-diazinane-2,4,6-trione
Synonyms
5-(Ethyl-d5)-5-phenyl-2,4,6(1H,3H,5H)-pyrimidinetrione
Phenobarbitone-d5
Agrypnal-d5
Barbiphenyl-d5
Barbipil-d5
Gardenal-d5
Luminal-d5
Phenobarbital-d5
CAS Number
73738-05-3
PubChem SID
164232393
PubChem CID
12249714

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC P316762 external link Add to cart
PubChem 12249714 external link
Data Source Data ID Price
TRC
P316762 external link Add to cart Please log in.
Data Source Data ID
PubChem 12249714 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.136713  H Acceptors
H Donor LogD (pH = 5.5) 1.4053402 
LogD (pH = 7.4) 1.3341205  Log P 1.4063301 
Molar Refractivity 59.7463 cm3 Polarizability 23.17539 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
Chloroform expand Show data source
Methanol expand Show data source
Apperance
White Solid expand Show data source
Melting Point
172-174°C expand Show data source
Storage Condition
Controlled Substance, -20°C Freezer 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 - P316762 external link
This is a controlled substance (depressant). Anticonvulsant; sedative; hypnotic.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Goldenthal, E.I., et al.: Toxicol. Appl. Pharmacol., 18, 185 (1971)
  • • Chao, M.K.C., et al.: Anal. Profiles Drug Subs., 7, 359 (1971)
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PATENTS

PATENTS

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INTERNET

INTERNET

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