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66941-77-3

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Basic Information
CAS No.: 66941-77-3
Name: 5-Allyl-5-(1-methylallyl)-2-sodiothio-4,6(1H,5H)-pyrimidinedione
Molecular Structure:
Molecular Structure of 66941-77-3 (5-Allyl-5-(1-methylallyl)-2-sodiothio-4,6(1H,5H)-pyrimidinedione)
Formula: C11H13N2O2S•Na
Molecular Weight: 260.31
Density: g/cm3
Boiling Point: °Cat760mmHg
Flash Point: °C
Safety: Poison by intraperitoneal and intravenous routes. When heated to decomposition it emits very toxic fumes of SOx, Na2O, and NOx. See also BARBITURATES and ALLYL COMPOUNDS.
PSA: 100.10000
LogP: 1.32620
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Chemistry

Product Name: 5-Allyl-5-(1-methylallyl)-2-thiobarbituric acid sodium salt  (CAS NO.66941-77-3)


Molecular Formula: C11H13N2O2S•Na
Molecular Weight: 260.31g/mol
Mol File: 66941-77-3.mol
H-Bond Donor: 1
H-Bond Acceptor: 3
IUPAC Name: sodium 5-but-3-en-2-yl-4,6-dioxo-5-prop-2-enyl-1H-pyrimidine-2-thiolate
Canonical SMILES: CC(C=C)C1(C(=O)NC(=NC1=O)[S-])CC=C.[Na+]
InChI: InChI=1S/C11H14N2O2S.Na/c1-4-6-11(7(3)5-2)8(14)12-10(16)13-9(11)15;/h4-
5,7H,1-2,6H2,3H3,(H2,12,13,14,15,16);/q;+1/p-1 
InChIKey: GRDNWFXUKBSXGR-UHFFFAOYSA

Toxicity Data With Reference

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
rabbit LD50 intravenous 58mg/kg (58mg/kg) BEHAVIORAL: TREMOR

BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD		 Journal of the American Pharmaceutical Association, Scientific Edition. Vol. 34, Pg. 183, 1945.
rat LD50 intraperitoneal 126mg/kg (126mg/kg) BEHAVIORAL: TREMOR

BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD		 Journal of the American Pharmaceutical Association, Scientific Edition. Vol. 34, Pg. 183, 1945.

Safety Profile

Poison by intraperitoneal and intravenous routes. When heated to decomposition it emits very toxic fumes of SOx, Na2O, and NOx. See also BARBITURATES and ALLYL COMPOUNDS.

Specification

 5-Allyl-5-(1-methylallyl)-2-thiobarbituric acid sodium salt ,its CAS NO. is 66941-77-3,the synonyms is Barbituric acid, 5-allyl-5-(1-methylallyl)-2-thio-, sodium salt .