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97043-02-2

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Basic Information
CAS No.: 97043-02-2
Name: N-(Ethoxyacetyl)deacetylthiocolchicine
Molecular Structure:
Molecular Structure of 97043-02-2 (N-(Ethoxyacetyl)deacetylthiocolchicine)
Formula: C24H29 N O6 S
Molecular Weight: 459.563
Synonyms: Acetamide,2-ethoxy-N-[5,6,7,9-tetrahydro-1,2,3-trimethoxy-10-(methylthio)-9-oxobenzo[a]heptalen-7-yl]-,(S)-; Benzo[a]heptalene, acetamide deriv.; NSC 372485
Density: 1.26g/cm3
Boiling Point: 741.4°Cat760mmHg
Flash Point: 402.2°C
Safety: A poison by intraperitoneal route. When heated to decomposition it emits toxic vapors of NOx and SOx.
PSA: 111.88000
LogP: 4.44180
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Chemistry

Product Name: N-(Ethoxyacetyl)deacetylthiocolchicine (CAS NO.97043-02-2)


Molecular Formula: C24H29NO6S
Molecular Weight: 459.60g/mol
Mol File: 97043-02-2.mol
Boiling point: 741.4 °C at 760 mmHg
Flash Point: 402.2 °C
Density: 1.26 g/cm3
Surface Tension: 52.6 dyne/cm
Enthalpy of Vaporization: 108.13 kJ/mol
Vapour Pressure: 7.49E-22 mmHg at 25°C
XLogP3-AA: 2
H-Bond Donor: 1
H-Bond Acceptor: 6
Structure Descriptors of N-(Ethoxyacetyl)deacetylthiocolchicine (CAS NO.97043-02-2):
  IUPAC Name: 2-ethoxy-N-[(7S)-1,2,3-trimethoxy-10-methylsulfanyl-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide
  Canonical SMILES: CCOCC(=O)NC1CCC2=CC(=C(C(=C2C3=CC=C(C(=O)C=C13)SC)OC)OC)OC
  Isomeric SMILES: CCOCC(=O)N[C@H]1CCC2=CC(=C(C(=C2C3=CC=C(C(=O)C=C13)SC)OC)OC)OC
  InChI: InChI=1S/C24H29NO6S/c1-6-31-13-21(27)25-17-9-7-14-11-19(28-2)23(29-3)24(30-4)22(14)15-8-10-20(32-5)18(26)12-16(15)17/h8,10-12,17H,6-7,9,13H2,1-5H3,(H,25,27)/t17-/m0/s1 
  InChIKey: FQTHLSCRBAIBIC-KRWDZBQOSA-N

Toxicity Data With Reference

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intraperitoneal 5100ug/kg (5.1mg/kg)   Journal of Medicinal Chemistry. Vol. 28, Pg. 1204, 1985.

Safety Profile

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

Specification

 N-(Ethoxyacetyl)deacetylthiocolchicine ,its CAS NO. is 97043-02-2,the synonyms is BRN 5655148 ; Colchicine, 17-ethoxy-10-thio- ; Acetamide, 2-ethoxy-N-(5,6,7,9-tetrahydro-10-(methylthio)-9-oxo-1,2,3-trimethoxybenzo(a)heptalen-7-yl)-, (S)- .