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64058-13-5

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Basic Information
CAS No.: 64058-13-5
Name: 5-Allyl-5-benzyl-2-sodiothio-4,6(1H,5H)-pyrimidinedione
Molecular Structure:
Molecular Structure of 64058-13-5 (5-Allyl-5-benzyl-2-sodiothio-4,6(1H,5H)-pyrimidinedione)
Formula: C14H14 N2 O2 S . Na
Molecular Weight: 297.35
Synonyms: 4,6(1H,5H)-Pyrimidinedione,dihydro-5-(phenylmethyl)-5-(2-propenyl)-2-thioxo-, monosodium salt (9CI)
Density: g/cm3
Boiling Point: °Cat760mmHg
Flash Point: °C
Safety: Poison by ingestion and intraperitoneal routes. When heated to decomposition it emits very toxic fumes of NOx, Na2O, and SOx. See also BARBITURATES and ALLYL COMPOUNDS.
PSA: 100.10000
LogP: 1.74680
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Chemistry

Product Name: 5-Allyl-5-benzyl-2-thiobarbituric acid sodium salt (CAS NO.64058-13-5)


Molecular Formula: C14H13N2NaO2S
Molecular Weight: 296.32g/mol
Mol File: 64058-13-5.mol
H-Bond Donor: 1
H-Bond Acceptor: 3
IUPAC Name: sodium 5-benzyl-4,6-dioxo-5-prop-2-enyl-1H-pyrimidine-2-thiolate
Canonical SMILES: C=CCC1(C(=O)NC(=NC1=O)[S-])CC2=CC=CC=C2.[Na+]
InChI: InChI=1S/C14H14N2O2S.Na/c1-2-8-14(9-10-6-4-3-5-7-10)11(17)15-13(19)16-12
(14)18;/h2-7H,1,8-9H2,(H2,15,16,17,18,19);/q;+1/p-1 
InChIKey: WVCDAZIUWWHWKP-UHFFFAOYSA-M

Toxicity Data With Reference

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
rat LDLo intraperitoneal 20mg/kg (20mg/kg) BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD

BEHAVIORAL: EXCITEMENT
Journal of Pharmacology and Experimental Therapeutics. Vol. 60, Pg. 125, 1937.
rat LDLo oral 40mg/kg (40mg/kg) BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD

BEHAVIORAL: EXCITEMENT
Journal of Pharmacology and Experimental Therapeutics. Vol. 60, Pg. 125, 1937.

Safety Profile

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

Specification

 5-Allyl-5-benzyl-2-thiobarbituric acid sodium salt ,its CAS NO. is 64058-13-5,the synonyms is Sodium allylbenzyl thiobarbiturate ; Barbituric acid, 5-allyl-5-benzyl-2-thio-, sodium salt .