Product Name

  • Name

    bestrabucil

  • EINECS
  • CAS No. 75219-46-4
  • Density 1.27g/cm3
  • Solubility
  • Melting Point
  • Formula C41H47 Cl2 N O6
  • Boiling Point 804.3°C at 760 mmHg
  • Molecular Weight 720.79
  • Flash Point 440.2°C
  • Transport Information
  • Appearance
  • Safety An experimental teratogen. Other experimental reproductive effects. Human mutation data reported. When heated to decomposition it emits toxic fumes of Cl− and NOx.
  • Risk Codes
  • Molecular Structure Molecular Structure of 75219-46-4 (bestrabucil)
  • Hazard Symbols
  • Synonyms Estra-1,3,5(10)-triene-3,17-diol(17b)-, 3-benzoate17-[[4-[4-[bis(2-chloroethyl)amino]phenyl]-1-oxobutoxy]acetate] (9CI);Estra-1,3,5(10)-triene-3,17-diol (17b)-, 3-benzoate17-[[4-[4-[bis(2-chloroethyl)amino]phenyl]-1-oxobutoxy]acetate], (3b,5b)-; 17b-Busramustine; Atrimustine; Bestrabucil; KM 2210
  • PSA 82.14000
  • LogP 8.52380

Bestrabucil Chemical Properties

Molecule structure of Bestrabucil (CAS NO.75219-46-4):

IUPAC Name: [(17S)-17-[2-[4-[4-[bis(2-chloroethyl)amino]phenyl]butanoyloxy]acetyl]oxy-13-methyl-6,7,8,9,11,12,14,15,16, 17-decahydrocyclopenta[a]phenanthren-3-yl] benzoate 
Molecular Weight: 720.72098 g/mol
Molecular Formula: C41H47Cl2NO6 
Density: 1.27 g/cm3 
Boiling Point: 804.3 °C at 760 mmHg 
Flash Point: 440.2 °C
Index of Refraction: 1.611
Molar Refractivity: 195.58 cm3
Molar Volume: 563.3 cm3
Polarizability: 77.53×10-24 cm3
Surface Tension: 57 dyne/cm 
Enthalpy of Vaporization: 116.93 kJ/mol
Vapour Pressure: 6.74E-26 mmHg at 25 °C
XLogP3-AA: 9.7
H-Bond Acceptor: 7
Rotatable Bond Count: 17
Exact Mass: 719.278044
MonoIsotopic Mass: 719.278044
Topological Polar Surface Area: 82.1
Heavy Atom Count: 50
Complexity: 1120
Defined Atom StereoCenter Count: 1
Undefined Atom StereoCenter Count: 4
Canonical SMILES: CC12CCC3C(C1CCC2OC(=O)COC(=O)CCCC4=CC=C(C=C4)N(CCCl)CCCl)CCC5=C3C=CC(=C5)OC(=O)C6=CC=CC=C6
Isomeric SMILES: CC12CCC3C(C1CC[C@@H]2OC(=O)COC(=O)CCCC4=CC=C(C=C4)N(CCCl)CCCl)CCC5=C3C=CC(=C5)OC(=O)C6=CC=CC=C6
InChIKey of Bestrabucil (CAS NO.75219-46-4): IFJUINDAXYAPTO-YEMMQMLISA-N

Bestrabucil Toxicity Data With Reference

1.    

dni-hmn:hlas 5 mg/L

     KSRNAM    Kiso to Rinsho. Clinical Report. 20 (1986),1974.
2.    

oth-hmn:hlas 50 mg/L

     KSRNAM    Kiso to Rinsho. Clinical Report. 20 (1986),1974.

Bestrabucil Safety Profile

An experimental teratogen. Other experimental reproductive effects. Human mutation data reported. When heated to decomposition it emits toxic fumes of Cl− and NOx.

Bestrabucil Specification

 Bestrabucil (CAS NO.75219-46-4) is also named as Atrimustina ; Atrimustina [INN-Spanish] ; Atrimustine ; Atrimustinum ; Atrimustinum [INN-Latin] ; Estradiol 3-benzoate 17-glycolate, 4-(p-(bis(2-chloroethyl)amino)phenyl)butyrate ; KM 2210 ; UNII-XC0K09B7K4 ; Estra-1,3,5(10)-triene-3,17-diol, (17-beta)-, 3-benzoate, 17-((4-(4-(bis(2-chloroethyl)amino)phenyl)-1-oxobutoxy)acetate) ; Estradiol 3-benzoate 17-glycolate, 4-(p-(bis(2-chloroethyl)amino)phenyl)butyrate .

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