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CAS No.: | 50485-03-5 |
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Name: | 1-Acetyl-9,10-didehydro-N-ethyl-6-methylergoline-8β-carboxamide |
Molecular Structure: | |
Formula: | C20H23N3O2 |
Molecular Weight: | 337.46 |
Synonyms: | 1-Acetyllysergic acid ethylamide;ALA-10;d-1-Acetyl lysergic acid monoethylamide; |
Density: | 1.3g/cm3 |
Boiling Point: | 583.7°Cat760mmHg |
Flash Point: | 306.8°C |
Safety: | Poison by ingestion and intravenous routes. Ingesting very small amounts produce psychotropic effects in humans. When heated to decomposition it emits toxic fumes of NOx. See also various lysergic acid entries. |
PSA: | 57.83000 |
LogP: | 3.08540 |
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Molecule structure of d-1-Acetyl lysergic acid monoethylamide (CAS NO.50485-03-5):
Molecular Weight: 337.41552 g/mol
Molecular Formula: C20H23N3O2
Density: 1.3 g/cm3
Boiling Point: 583.7 °C at 760 mmHg
Flash Point: 306.8 °C
Index of Refraction: 1.67
Molar Refractivity: 96.63 cm3
Molar Volume: 258.6 cm3
Polarizability: 38.3×10-24 cm3
Surface Tension: 48.9 dyne/cm
Enthalpy of Vaporization: 87.24 kJ/mol
Vapour Pressure: 1.3E-13 mmHg at 25 °C
XLogP3: 2.2
H-Bond Donor: 1
H-Bond Acceptor: 3
Rotatable Bond Count: 2
Tautomer Count: 2
Exact Mass: 337.179027
MonoIsotopic Mass: 337.179027
Topological Polar Surface Area: 54.3
Heavy Atom Count: 25
Complexity: 602
Defined Atom StereoCenter Count: 2
Canonical SMILES: CCNC(=O)C1CN(C2CC3=CN(C4=CC=CC(=C34)C2=C1)C(=O)C)C
Isomeric SMILES: CCNC(=O)[C@H]1CN([C@@H]2CC3=CN(C4=CC=CC(=C34)C2=C1)C(=O)C)C
InChI: InChI=1S/C20H23N3O2/c1-4-21-20(25)14-8-16-15-6-5-7-17-19(15)13(11-23(17)12(2)24)9-18(16)22(3)10-14/h5-8,11,14,18H,4,9-10H2,1-3H3,(H,21,25)/t14-,18-/m1/s1
InChIKey: UKRWCEJTOPSTEC-RDTXWAMCSA-N
Classification Code: Human Data
1. | orl-hmn TDLo:75 µg/kg:PSY | PSDTAP Proceedings of the European Society for the Study of Drug Toxicity. 8 (1967),59. | ||
2. | ivn-rbt LD50:5 mg/kg | 27ZQAG Psychotropic Drugs and Related Compounds E. Usdin andD.H. Efron,2nd ed.,Washington, DC.: 1972,94. |
Poison by ingestion and intravenous routes. Ingesting very small amounts produce psychotropic effects in humans. When heated to decomposition it emits toxic fumes of NOx. See also various lysergic acid entries.
d-1-Acetyl lysergic acid monoethylamide (CAS NO.50485-03-5) is also named as 1-Acetyl-9,10-didehydro-N-ethyl-6-methylergoline-8-beta-carboxamide ; 1-Acetyllysergic acid ethylamide ; 4-25-00-00972 (Beilstein Handbook Reference) ; ALA-10 ; BRN 0051958 ; Ergoline-8-beta-carboxamide, 1-acetyl-9,10-didehydro-N-ethyl-6-methyl- . d-1-Acetyl lysergic acid monoethylamide (CAS NO.50485-03-5) is highly toxic. It is flammable. It will produce toxic nitrogen oxide fumes when buring. So the storage environment should be ventilate, low-temperature and dry.