Product Name

  • Name

    butobendin

  • EINECS
  • CAS No. 55769-64-7
  • Density g/cm3
  • Solubility
  • Melting Point 81-83° (Krowczynski)
  • Formula C32H48 N2 O10 . 2 Cl H
  • Boiling Point 628.1°Cat760mmHg
  • Molecular Weight 693.74
  • Flash Point 333.7°C
  • Transport Information
  • Appearance
  • Safety Poison by intravenous and intraperitoneal routes. Moderately toxic by ingestion. An experimental teratogen. When heated to decomposition it emits toxic fumes of NOx and HCl. See also ESTERS.
  • Risk Codes
  • Molecular Structure Molecular Structure of 55769-64-7 (butobendin)
  • Hazard Symbols
  • Synonyms Benzoicacid, 3,4,5-trimethoxy-,1,2-ethanediylbis[(methylimino)(2-ethyl-2,1-ethanediyl)] ester,dihydrochloride, [S-(R*,R*)]-; Butobendin hydrochloride; Butobendinedihydrochloride; Butobendine hydrochloride; Craviten; M 71; M 71(pharmaceutical)
  • PSA 114.46000
  • LogP 5.77680

Craviten Chemical Properties

Molecule structure of Craviten (CAS NO.55769-64-7) :

IUPAC Name: methyl-[2-[methyl-[(2S)-1-(3,4,5-trimethoxybenzoyl)oxybutan-2-yl]azaniumyl]ethyl]-[(2S)-1-(3,4,
5-trimethoxybenzoyl)oxybutan-2-yl]azanium dichloride 
Molecular Weight: 693.6528 g/mol
Molecular Formula: C32H50Cl2N2O10 
Boiling Point: 628.1 °C at 760 mmHg
Flash Point: 333.7 °C
Enthalpy of Vaporization: 92.94 kJ/mol
Vapour Pressure: 1.09E-15 mmHg at 25 °C
H-Bond Donor: 2
H-Bond Acceptor: 12
Rotatable Bond Count: 21
Exact Mass: 692.284251
MonoIsotopic Mass: 692.284251
Topological Polar Surface Area: 117
Heavy Atom Count: 46
Complexity: 741
Defined Atom StereoCenter Count: 2
Canonical SMILES: CCC(COC(=O)C1=CC(=C(C(=C1)OC)OC)OC)[NH+](C)CC[NH+](C)C(CC)COC(=O)C2=CC(=C(C(=C2)OC)OC)OC.[Cl-].[Cl-]
Isomeric SMILES: CC[C@@H](COC(=O)C1=CC(=C(C(=C1)OC)OC)OC)[NH+](C)CC[NH+](C)[C@@H](CC)COC(=O)C2=CC(=C(C(=C2)OC)OC)OC.[Cl-].[Cl-]
InChI: InChI=1S/C32H48N2O10.2ClH/c1-11-23(19-43-31(35)21-15-25(37-5)29(41-9)26(16-21)38-6)33(3)13-14-34(4)24(12-2)20-44-32(36)22-17-27(39-7)30(42-10)28(18-22)40-8;;/h15-18,23-24H,11-14,19-20H2,1-10H3;2*1H/t23-,
24-;;/m0../s1
InChIKey of Craviten (CAS NO.55769-64-7) : NNSPSTCLUNWYSE-WLKYSPGFSA-N

Craviten Toxicity Data With Reference

1.    

orl-rat LD50:1500 mg/kg

     DRFUD4    Drugs of the Future. 5 (1980),610.
2.    

ipr-rat LD50:142 mg/kg

     PJPPAA    Polish Journal of Pharmacology and Pharmacy. 32 (1980),823.
3.    

ivn-rat LD50:15,800 µg/kg

     MEIEDD    Merck Index. 10 (1983),212.
4.    

orl-mus LD50:4500 mg/kg

     DRFUD4    Drugs of the Future. 5 (1980),610.
5.    

ipr-mus LD50:550 mg/kg

     PJPPAA    Polish Journal of Pharmacology and Pharmacy. 32 (1980),823.
6.    

ivn-mus LD50:18 mg/kg

     DRFUD4    Drugs of the Future. 5 (1980),610.
7.    

ivn-rbt LD50:5100 µg/kg

     PJPPAA    Polish Journal of Pharmacology and Pharmacy. 32 (1980),823.

Craviten Safety Profile

Poison by intravenous and intraperitoneal routes. Moderately toxic by ingestion. An experimental teratogen. When heated to decomposition it emits toxic fumes of NOx and HCl. See also ESTERS.

Craviten Specification

 Craviten (CAS NO.55769-64-7) is also called Butobendine HCl ; Butobendine dihydrochloride ; M 71 ; M-71 ; Benzoic acid, 3,4,5-trimethoxy-, 1,2-ethanediylbis(methylimino)(2-ethyl-2,1-ethanediyl) ester, dihydrochloride, (S-(R*,R*))- .

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