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50485-03-5

Basic Information
CAS No.: 50485-03-5
Name: d-1-ACETYL LYSERGIC ACID MONOETHYLAMIDE
Molecular Structure:
Molecular Structure of 50485-03-5 (d-1-ACETYL LYSERGIC ACID MONOETHYLAMIDE			)
Formula: C20H23N3O2
Molecular Weight: 337.46
Synonyms: 1-Acetyllysergic acid ethylamide;ALA-10;d-1-Acetyl lysergic acid monoethylamide;
EINECS: N/A
Density: 1.3g/cm3
Melting Point: N/A
Boiling Point: 583.7°Cat760mmHg
Flash Point: 306.8°C
Solubility: N/A
Appearance: N/A
Hazard Symbols: N/A
Risk Codes: N/A
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.
Transport Information: N/A
PSA: 57.83000
LogP: 3.08540
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Chemistry

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/cm
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

Toxicity Data With Reference

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.

Safety Profile

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.

Specification

 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.