Product Name

  • Name

    5-Ethyl-5-(1-methyl-2-butenyl)barbituric acid

  • EINECS
  • CAS No. 17013-35-3
  • Article Data2
  • CAS DataBase
  • Density 1.106g/cm3
  • Solubility
  • Melting Point
  • Formula C11H16 N2 O3
  • Boiling Point °Cat760mmHg
  • Molecular Weight 224.26
  • Flash Point °C
  • Transport Information
  • Appearance
  • Safety Poison by ingestion and intraperitoneal routes. When heated to decomposition it emits toxic fumes of NOx. See also BARBITURATES.
  • Risk Codes
  • Molecular Structure Molecular Structure of 17013-35-3 (5-Ethyl-5-(1-methyl-2-butenyl)barbituric acid)
  • Hazard Symbols
  • Synonyms 2,4,6(1H,3H,5H)-Pyrimidinetrione,5-ethyl-5-(1-methyl-2-butenyl)- (9CI); Barbituric acid, 5-ethyl-5-(1-methyl-2-butenyl)-(8CI); NSC 120863
  • PSA 75.27000
  • LogP 1.61860

5-Ethyl-5-(1-methyl-2-butenyl)barbituric acid Chemical Properties

Molecule structure of 5-Ethyl-5-(1-methyl-2-butenyl)barbituric acid (CAS NO.17013-35-3):

IUPAC Name: 5-Ethyl-5-[(E)-pent-3-en-2-yl]-1,3-diazinane-2,4,6-trione 
Molecular Weight: 224.25634 g/mol
Molecular Formula: C11H16N2O3 
Density: 1.106 g/cm3
Index of Refraction: 1.483
Molar Refractivity: 57.95 cm3
Molar Volume: 202.7 cm3
Polarizability: 22.97×10-24 cm3
Surface Tension: 35.5 dyne/cm
XLogP3-AA: 1.3
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: 340
Canonical SMILES: CCC1(C(=O)NC(=O)NC1=O)C(C)C=CC
Isomeric SMILES: CCC1(C(=O)NC(=O)NC1=O)C(C)/C=C/C
InChI: InChI=1S/C11H16N2O3/c1-4-6-7(3)11(5-2)8(14)12-10(16)13-9(11)15/h4,6-7H,5H2,1-3H3,(H2,12,13,14,15,16)/b6-4+
InChIKey: PUAFBJFWUGOCOU-GQCTYLIASA-N
Classification Code of 5-Ethyl-5-(1-methyl-2-butenyl)barbituric acid (CAS NO.17013-35-3): Drug / Therapeutic Agent

5-Ethyl-5-(1-methyl-2-butenyl)barbituric acid Toxicity Data With Reference

1.    

orl-rat LD50:20 mg/kg

     JMPCAS    Journal of Medicinal and Pharmaceutical Chemistry. 1 (1937),31.
2.    

ipr-rat LD50:3 mg/kg

     JMPCAS    Journal of Medicinal and Pharmaceutical Chemistry. 1 (1959),31.
3.    

ipr-mus LD50:21 mg/kg

     JMPCAS    Journal of Medicinal and Pharmaceutical Chemistry. 1 (1959),31.

5-Ethyl-5-(1-methyl-2-butenyl)barbituric acid Safety Profile

Poison by ingestion and intraperitoneal routes. When heated to decomposition it emits toxic fumes of NOx. See also BARBITURATES.

5-Ethyl-5-(1-methyl-2-butenyl)barbituric acid Specification

 5-Ethyl-5-(1-methyl-2-butenyl)barbituric acid (CAS NO.17013-35-3) is also named as NSC 120863 ; 2,4,6(1H,3H,5H)-Pyrimidinetrione, 5-ethyl-5-(1-methyl-2-butenyl)- (9CI) ; Barbituric acid, 5-ethyl-5-(1-methyl-2-butenyl)- .

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