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145243-96-5 molecular structure
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5-(2-methylpropyl)-5-[(2H5)prop-2-en-1-yl]-1,3-diazinane-2,4,6-trione

ChemBase ID: 163138
Molecular Formular: C11H16N2O3
Molecular Mass: 224.25634
Monoisotopic Mass: 224.11609238
SMILES and InChIs

SMILES:
C1(=O)NC(=O)C(C(=O)N1)(CC(C)C)CC=C
Canonical SMILES:
C=CCC1(CC(C)C)C(=O)NC(=O)NC1=O
InChI:
InChI=1S/C11H16N2O3/c1-4-5-11(6-7(2)3)8(14)12-10(16)13-9(11)15/h4,7H,1,5-6H2,2-3H3,(H2,12,13,14,15,16)
InChIKey:
UZVHFVZFNXBMQJ-UHFFFAOYSA-N

Cite this record

CBID:163138 http://www.chembase.cn/molecule-163138.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-(2-methylpropyl)-5-[(2H5)prop-2-en-1-yl]-1,3-diazinane-2,4,6-trione
IUPAC Traditional name
5-(2-methylpropyl)-5-[(2H5)prop-2-en-1-yl]-1,3-diazinane-2,4,6-trione
Synonyms
5-(2-Methylpropyl)-5-(2-propen-1-yl-d5)-2,4,6(1H,3H,5H)-pyrimidinetrione
5-(Allyl-d5)-5-isobutylbarbituric Acid
5-(Allyl-d5)-5-(2-methylpropyl)barbituric Acid
5-(Allyl-d5)-5-(2'-methyl-n-propyl)barbituric Acid
Alisobumal-d5
Allylbarbital-d5
Allylbarbitone-d5
Allylisobutylbarbital-d5
Allylisobutylbarbituric Acid-d5
Butalbarbital-d5
Fioricet-d5
Isobutylallylbarbituric Acid-d5
Isobutylallylbarturic Acid-d5
Itobarbital-d5
Sandoptal-d5
Tetrallobarbital-d5
Butalbital-d5
CAS Number
145243-96-5
PubChem SID
162257273
PubChem CID
45038482

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC B690102 external link Add to cart
PubChem 45038482 external link
Data Source Data ID Price
TRC
B690102 external link Add to cart Please log in.
Data Source Data ID
PubChem 45038482 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.481398  H Acceptors
H Donor LogD (pH = 5.5) 1.5888153 
LogD (pH = 7.4) 1.5550811  Log P 1.5892632 
Molar Refractivity 58.047 cm3 Polarizability 22.561075 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
Acetone expand Show data source
Alcohol expand Show data source
Chloroform expand Show data source
Ether expand Show data source
Apperance
Crystalline Solid expand Show data source
Melting Point
138-1390C 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 - B690102 external link
Labelled Butalbital (B690100). Controlled substance (depressant). Sedative, hypnotic.

REFERENCES

REFERENCES

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  • • Inaba, T., et al.: Clin. Pharmacol. Ther., 18, 558 (1975)
  • • Fritch, D., et al.: J. Anal. Toxicol., 33, 569 (1975)
  • • Wille, S., et al.: Ther. Drug Monit., 31, 511 (1975)
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PATENTS

PATENTS

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INTERNET

INTERNET

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