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| CAS No.: | 55769-64-7 |
|---|---|
| Name: | butobendin |
| Molecular Structure: | |
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|
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| Formula: | C32H48 N2 O10 . 2 Cl H |
| Molecular Weight: | 693.74 |
| 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) |
| Density: | g/cm3 |
| Melting Point: | 81-83° (Krowczynski) |
| Boiling Point: | 628.1°Cat760mmHg |
| Flash Point: | 333.7°C |
| 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. |
| PSA: | 114.46000 |
| LogP: | 5.77680 |
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Chemistry
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
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. |
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.
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*))- .