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Basic Information
CAS No.: 125-42-8
Name: vinbarbital
Molecular Structure:
Molecular Structure of 125-42-8 (vinbarbital)
Formula: C11H16 N2 O3
Molecular Weight: 224.29
Synonyms: 2,4,6(1H,3H,5H)-Pyrimidinetrione,5-ethyl-5-(1-methyl-1-butenyl)- (9CI); Barbituric acid, 5-ethyl-5-(1-methyl-1-butenyl)-(8CI); 5-Ethyl-5-(1-methyl-1-butenyl)barbiturate;5-Ethyl-5-(1-methyl-1-butenyl)barbituric acid;5-Ethyl-5-(sec-pentenyl-2)barbituric acid; Butenemal; Delvinal; NSC 117442;Vinbarbital; Vinbarbitone
Density: 1.115g/cm3
Melting Point: 162.5°C
Boiling Point: °Cat760mmHg
Flash Point: °C
Solubility: 0.7g/L(25 oC)
Safety: Poison by ingestion and intraperitoneal routes. When heated to decomposition it emits toxic fumes of NOx. See also BARBITURATES.
PSA: 75.27000
LogP: 1.76270
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Chemistry

Molecule structure of 5-Ethyl-5-(1-methyl-1-butenyl)barbiturate (CAS NO.125-42-8):

IUPAC Name: 5-Ethyl-5-[(E)-pent-2-en-2-yl]-1,3-diazinane-2,4,6-trione 
Molecular Weight: 224.25634 g/mol
Molecular Formula: C11H16N2O3 
Density: 1.115 g/cm3
Index of Refraction: 1.486
Molar Refractivity: 57.74 cm3
Molar Volume: 201 cm3
Polarizability: 22.89×10-24 cm3
Surface Tension: 36.1 dyne/cm
XLogP3-AA: 1.7
H-Bond Donor: 2
H-Bond Acceptor: 3
Rotatable Bond Count: 3
Tautomer Count: 5
Exact Mass: 224.116092
MonoIsotopic Mass: 224.116092
Topological Polar Surface Area: 75.3
Heavy Atom Count: 16
Complexity: 351
Canonical SMILES: CCC=C(C)C1(C(=O)NC(=O)NC1=O)CC
Isomeric SMILES: CC/C=C(\C)/C1(C(=O)NC(=O)NC1=O)CC
InChI: InChI=1S/C11H16N2O3/c1-4-6-7(3)11(5-2)8(14)12-10(16)13-9(11)15/h6H,4-5H2,1-3H3,(H2,12,13,14,15,16)/b7-6+
InChIKey: RAFOHKSPUDGZPR-VOTSOKGWSA-N
Classification Code of 5-Ethyl-5-(1-methyl-1-butenyl)barbiturate (CAS NO.125-42-8): Drug / Therapeutic Agent

Toxicity Data With Reference

1.    

orl-mus LD50:190 mg/kg

     JACSAT    Journal of the American Chemical Society. 61 (1939),776.
2.    

ipr-mus LD50:180 mg/kg

     JACSAT    Journal of the American Chemical Society. 61 (1939),776.

Safety Profile

RIDADR: 3249
HazardClass: 6.1(b)
PackingGroup: III
Poison by ingestion and intraperitoneal routes. When heated to decomposition it emits toxic fumes of NOx. See also BARBITURATES.

Specification

 5-Ethyl-5-(1-methyl-1-butenyl)barbiturate (CAS NO.125-42-8) is also named as 5-Ethyl-5-(1-methyl-1-butenyl)barbituric acid ; 5-Ethyl-5-(1-methyl-1-butenyl)barbitursaeure ; Butenemal ; Butenemalum ; Delvinal ; Devinal ; EINECS 204-739-1 ; NSC 117442 ; Suppoptanox ; UNII-7NZH2C1T6O ; Vinbarbital ; Vinbarbital (VAN) ; Vinbarbitalum ; Vinbarbitalum [INN-Latin] ; Vinbarbitone ; 2,4,6(1H,3H,5H)-Pyrimidinetrione, 5-ethyl-5-(1-methyl-1-butenyl)- (9CI) .