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Basic Information
CAS No.: 466-49-9
Name: ASPIDOSPERMINE
Article Data: 11
Molecular Structure:
Molecular Structure of 466-49-9 (ASPIDOSPERMINE)
Formula: C22H30N2O2
Molecular Weight: 354.492
Synonyms: 1-Acetyl-17-methoxy-aspidospermidin;Aspidospermidine, 1-acetyl-17-methoxy-;AC1L5FMA;TTTJ GO1 IV1 M2;1-Acetyl-17-methoxyaspidospermidine;Aspidospermin;WLN: T C6 B5665 2AB S BX IN QN JH&&Vincaminorine;ASPIDOSPERMINE;Aspidospermidine,1-acetyl-17-methoxy;
Density: 1.2g/cm3
Melting Point: 208°
Boiling Point: 542.8°Cat760mmHg
Flash Point: 282.1°C
Solubility: 166.6mg/L(cold water)
Safety: A poison by intraperitoneal route. When heated to decomposition it emits toxic vapors of NOx.
PSA: 32.78000
LogP: 3.72930
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Chemistry

Product Name: Aspidospermine (CAS NO.466-49-9)


Molecular Formula: C22H30N2O2
Molecular Weight: 354.49g/mol
Mol File: 466-49-9.mol
Einecs: 207-376-7
Boiling point: 542.8 °C at 760 mmHg
Flash Point: 282.1 °C
Density: 1.2 g/cm3
Surface Tension: 52.4 dyne/cm
Enthalpy of Vaporization: 82.1 kJ/mol
Vapour Pressure: 7.63E-12 mmHg at 25°C
XLogP3-AA: 3.4
H-Bond Donor: 0
H-Bond Acceptor: 3
Structure Descriptors of Aspidospermine (CAS NO.466-49-9):
  Canonical SMILES: CCC12CCCN3C1C4(CC3)C(CC2)N(C5=C4C=CC=C5OC)C(=O)C
  Isomeric SMILES: CC[C@]12CCCN3[C@H]1[C@@]4(CC3)[C@@H](CC2)N(C5=C4C=CC=C5OC)C(=O)C
  InChI: InChI=1S/C22H30N2O2/c1-4-21-10-6-13-23-14-12-22(20(21)23)16-7-5-8-17(26-3)19(16)24(15(2)25)18(22)9-11-21/h5,7-8,18,20H,4,6,9-14H2,1-3H3/t18-,20-,21-,22-/m1/s1 
  InChIKey: ARQOGCYMPUOVHK-ZHHKINOHSA-N

Toxicity Data With Reference

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intraperitoneal 40mg/kg (40mg/kg)   National Technical Information Service. Vol. AD691-490,

Safety Profile

A poison by intraperitoneal route. When heated to decomposition it emits toxic vapors of NOx.

Specification

 Aspidospermine ,its CAS NO. is 466-49-9,the synonyms is (-)-Aspidospermine ; 1-Acetyl-17-methoxyaspidospermidine ; 5-23-12-00210 (Beilstein Handbook Reference) ; BRN 0048882 ; EINECS 207-376-7 ; NSC 19508 ; Aspidospermidine, 1-acetyl-17-methoxy- (8CI,9CI) .