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| CAS No.: | 30653-83-9 |
|---|---|
| Name: | parsalmide |
| Article Data: | 4 |
| Molecular Structure: | |
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|
|
| Formula: | C14H18 N2 O2 |
| Molecular Weight: | 246.309 |
| Synonyms: | Benzamide,5-amino-N-butyl-2-(2-propynyloxy)- (8CI,9CI); MY 41-6; Parsal; Parsalmide |
| Density: | 1.107g/cm3 |
| Melting Point: | 83-85℃ |
| Boiling Point: | 424°Cat760mmHg |
| Flash Point: | 210.3°C |
| Safety: | Poison by intravenous route. Moderately toxic by ingestion. When heated to decomposition it emits toxic fumes of NOx. |
| PSA: | 64.35000 |
| LogP: | 2.78280 |
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Chemistry
Molecule structure of 5-Amino-n-butyl-2-propargyloxy benzamide (CAS NO.30653-83-9) :
IUPAC Name: 5-amino-N-butyl-2-prop-2-ynoxybenzamide
Molecular Weight: 246.30492 g/mol
Molecular Formula: C14H18N2O2
Density: 1.107 g/cm3
Melting Point: 84 °C
Boiling Point: 424 °C at 760 mmHg
Flash Point: 210.3 °C
Molar Volume: 222.3 cm3
Polarizability: 28.45*10-24 cm3
Surface Tension: 46.5 dyne/cm
Enthalpy of Vaporization: 67.85 kJ/mol
Vapour Pressure: 2.13E-07 mmHg at 25 °C
log P (octanol-water): 2.050 (none)
Atmospheric OH Rate Constant: 6.49E-11 cm3/molecule-sec at 25 °C
XLogP3-AA: 1.9
H-Bond Donor: 2
H-Bond Acceptor: 3
Rotatable Bond Count: 6
Tautomer Count: 2
Exact Mass: 246.136828
MonoIsotopic Mass: 246.136828
Topological Polar Surface Area: 64.4
Heavy Atom Count: 18
Complexity: 308
Canonical SMILES: CCCCNC(=O)C1=C(C=CC(=C1)N)OCC#C
InChI: InChI=1S/C14H18N2O2/c1-3-5-8-16-14(17)12-10-11(15)6-7-13(12)18-9-4-2/h2,6-7,10H,3,5,8-9,15H2,1H3,(H,16,17)
InChIKey: DXHYQIJBUNRPJT-UHFFFAOYSA-N
EINECS: 250-274-2
Toxicity Data With Reference
| 1. | orl-rat LD50:864 mg/kg | DRFUD4 Drugs of the Future. 2 (1977),55. | ||
| 2. | orl-mus LD50:428 mg/kg | DRFUD4 Drugs of the Future. 2 (1977),55. | ||
| 3. | ivn-mus LD50:148 mg/kg | DRFUD4 Drugs of the Future. 2 (1977),55. |
Safety Profile
Poison by intravenous route. Moderately toxic by ingestion. When heated to decomposition it emits toxic fumes of NOx.
Specification
5-Amino-n-butyl-2-propargyloxy benzamide (CAS NO.30653-83-9) is also called Parsalmide ; 5-Amino-N-butyl-2-(2-propynyloxy)benzamide ; MY-41-6 ; Parsal . 5-Amino-n-butyl-2-propargyloxy benzamide (CAS NO.30653-83-9) is high toxic. It is flammable. It will produce toxic nitrogen oxide fumes when buring. So the storage environment should be ventilate, low-temperature and dry.