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Cas Database |
| Name |
5-Ethyl-5-(1-methyl-2-butenyl)barbituric acid |
EINECS | N/A |
| CAS No. | 17013-35-3 | Density | 1.106g/cm3 |
| PSA | 75.27000 | LogP | 1.61860 |
| Solubility | N/A | Melting Point |
N/A |
| Formula | C11H16 N2 O3 | Boiling Point | °Cat760mmHg |
| Molecular Weight | 224.26 | Flash Point | °C |
| Transport Information | N/A | Appearance | N/A |
| Safety | Poison by ingestion and intraperitoneal routes. When heated to decomposition it emits toxic fumes of NOx. See also BARBITURATES. | Risk Codes | N/A |
| Molecular Structure |
|
Hazard Symbols | N/A |
| 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 |
Article Data | 2 |
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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