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| Name |
5-Ethyl-5-(1-propyl-1-butenyl)barbituric acid |
EINECS | N/A |
| CAS No. | 67050-97-9 | Density | 1.077g/cm3 |
| PSA | 75.27000 | LogP | 2.54290 |
| Solubility | N/A | Melting Point |
N/A |
| Formula | C13H20N2O3 | Boiling Point | 395.49°C (rough estimate) |
| Molecular Weight | 252.35 | Flash Point | N/A |
| 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 |
N/A |
5-Ethyl-5-(1-propyl-1-butenyl)barbituric acid Chemical Properties
Molecule structure of 5-Ethyl-5-(1-propyl-1-butenyl)barbituric acid (CAS NO.67050-97-9):
IUPAC Name: 5-Ethyl-5-[(E)-hept-3-en-4-yl]-1,3-diazinane-2,4,6-trione
Molecular Weight: 252.3095 g/mol
Molecular Formula: C13H20N2O3
Density: 1.077 g/cm3
Index of Refraction: 1.484
Molar Refractivity: 67 cm3
Molar Volume: 234 cm3
Polarizability: 26.56×10-24 cm3
Surface Tension: 35.9 dyne/cm
XLogP3-AA: 2.7
H-Bond Donor: 2
H-Bond Acceptor: 3
Rotatable Bond Count: 5
Tautomer Count: 5
Exact Mass: 252.147393
MonoIsotopic Mass: 252.147393
Topological Polar Surface Area: 75.3
Heavy Atom Count: 18
Complexity: 379
Canonical SMILES: CCCC(=CCC)C1(C(=O)NC(=O)NC1=O)CC
Isomeric SMILES: CCC/C(=C\CC)/C1(C(=O)NC(=O)NC1=O)CC
InChI: InChI=1S/C13H20N2O3/c1-4-7-9(8-5-2)13(6-3)10(16)14-12(18)15-11(13)17/h7H,4-6,8H2,1-3H3,(H2,14,15,16,17,18)/b9-7+
InChIKey: ZGEFOMKYXGUESG-VQHVLOKHSA-N
Classification Code of 5-Ethyl-5-(1-propyl-1-butenyl)barbituric acid (CAS NO.67050-97-9): Drug / Therapeutic Agent
5-Ethyl-5-(1-propyl-1-butenyl)barbituric acid Toxicity Data With Reference
| 1. | orl-mus LD50:220 mg/kg | JACSAT Journal of the American Chemical Society. 61 (1939),776. | ||
| 2. | ipr-mus LD50:130 mg/kg | JACSAT Journal of the American Chemical Society. 61 (1939),776. |
5-Ethyl-5-(1-propyl-1-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-propyl-1-butenyl)barbituric acid Specification
5-Ethyl-5-(1-propyl-1-butenyl)barbituric acid (CAS NO.67050-97-9) is also named as 4-24-00-02025 (Beilstein Handbook Reference) ; BRN 0240664 ; Barbituric acid, 5-ethyl-5-(1-propyl-1-butenyl)- .
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