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| CAS No.: | 10405-02-4 |
|---|---|
| Name: | Trospium chloride |
| Molecular Structure: | |
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|
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| Formula: | C25H30NO3 |
| Molecular Weight: | 427.971 |
| Synonyms: | Spiro[1aH,5aH-nortropane-8,1'-pyrrolidinium], 3a-hydroxy-, chloride, benzilate(8CI);Spiro[8-azoniabicyclo[3.2.1]octane-8,1'-pyrrolidinium],3-[(hydroxydiphenylacetyl)oxy]-, chloride, (1a,3b,5a)- (9CI);Benzilic acid, esterwith 3a-hydroxyspiro[1aH,5aH-nortropane-8,1'-pyrrolidinium] chloride (8CI);AsXVII;Azoniaspiro compound XVII;Azoniaspiro(3a-benziloyloxynortropane-8,1'-pyrrolidine) chloride;Keptan;Relaspium;Sanctura;Spasmex;Spasmo 3;Spasmo-lyt; |
| EINECS: | 233-875-4 |
| Melting Point: | 266-268 °C |
| Appearance: | white to off-white powder |
| PSA: | 46.53000 |
| LogP: | 0.73250 |
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| Conditions | Yield |
|---|---|
| dmap In N,N-dimethyl-formamide at 80℃; for 1.08333h; Product distribution / selectivity; | 78% |
| Conditions | Yield |
|---|---|
| In chloroform; water for 24h; |
- 20641-88-7
sulfuric acid monohexyl ester; deprotonated form
- 10405-02-4
trospium chloride
| Conditions | Yield |
|---|---|
| In chloroform; water for 24h; |
| Conditions | Yield |
|---|---|
| In chloroform; water for 24h; |
- 45164-13-4
sulfuric acid monodecyl ester; deprotonated form
- 10405-02-4
trospium chloride
| Conditions | Yield |
|---|---|
| In chloroform; water for 24h; |
| Conditions | Yield |
|---|---|
| In chloroform; water for 24h; |
| Conditions | Yield |
|---|---|
| In chloroform; water for 24h; |
| Conditions | Yield |
|---|---|
| In chloroform; water for 24h; |
| Conditions | Yield |
|---|---|
| In chloroform; water for 24h; |
| Conditions | Yield |
|---|---|
| In chloroform; water for 24h; |
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Chemistry
Molecular Structure of Trospium chloride (CAS NO.10405-02-4):
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IUPAC Name: [(1R,5S)-spiro[8-azoniabicyclo[3.2.1]octane-8,1'-azolidin-1-ium]-3-yl] 2-hydroxy-2,2-diphenylacetate chloride
Empirical Formula: C25H30NO3
Molecular Weight: 392.5101
ACD/LogP: -1.44
of Rule of 5 Violations: 0
ACD/LogD (pH 5.5): 1
ACD/LogD (pH 7.4): 1
ACD/BCF (pH 5.5): 2
ACD/BCF (pH 7.4): 2
ACD/KOC (pH 5.5): 57
ACD/KOC (pH 7.4): 57
H bond acceptors: 4
H bond donors: 1
Freely Rotating Bonds: 6
Polar Surface Area: 46.53Å2
EINECS: 233-875-4
Melting point: 266-268°C
Product Categories: Intermediates & Fine Chemicals; Pharmaceuticals
SMILES: OC(c1ccccc1)(c2ccccc2)C(=O)O[C@@H]3C[C@@H]5CC[C@H](C3)[N+]45CCCC4
InChI: InChI=1/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23+
Toxicity Data With Reference
| 1. | orl-rat LD50:1510 mg/kg | NIIRDN “Drugs in Japan. Ethical Drugs, 6th Edition 1982“ Edited by Japan Pharmaceutical Information Center. 6 (1982),137. | ||
| 2. | ipr-rat LD50:97,700 µg/kg | NIIRDN “Drugs in Japan. Ethical Drugs, 6th Edition 1982“ Edited by Japan Pharmaceutical Information Center. 6 (1982),137. | ||
| 3. | scu-rat LD50:707 mg/kg | NIIRDN “Drugs in Japan. Ethical Drugs, 6th Edition 1982“ Edited by Japan Pharmaceutical Information Center. 6 (1982),137. | ||
| 4. | ivn-rat LD50:15,500 µg/kg | NIIRDN “Drugs in Japan. Ethical Drugs, 6th Edition 1982“ Edited by Japan Pharmaceutical Information Center. 6 (1982),137. | ||
| 5. | idu-rat LDLo:500 mg/kg | ARZNAD Arzneimittel-Forschung. Drug Research. 25 (1975),1037. | ||
| 6. | orl-mus LD50:812 mg/kg | NIIRDN “Drugs in Japan. Ethical Drugs, 6th Edition 1982“ Edited by Japan Pharmaceutical Information Center. 6 (1982),137. | ||
| 7. | ipr-mus LD50:50 mg/kg | NIIRDN “Drugs in Japan. Ethical Drugs, 6th Edition 1982“ Edited by Japan Pharmaceutical Information Center. 6 (1982),137. | ||
| 8. | scu-mus LD50:203 mg/kg | NIIRDN “Drugs in Japan. Ethical Drugs, 6th Edition 1982“ Edited by Japan Pharmaceutical Information Center. 6 (1982),137. | ||
| 9. | ivn |
Safety Profile
Poison by subcutaneous, intravenous and intraperitoneal routes. Moderately toxic by ingestion and intraduodenal routes. When heated to decomposition it emits toxic fumes of Cl− and NOx.
Specification
Trospium chloride , with CAS number of 10405-02-4, can be called Spiro[1aH,5aH-nortropane-8,1'-pyrrolidinium], 3a-hydroxy-, chloride, benzilate(8CI) ; Spiro[8-azoniabicyclo[3.2.1]octane-8,1'-pyrrolidinium],3-[(hydroxydiphenylacetyl)oxy]-, chloride, (1a,3b,5a)- (9CI) ; Benzilic acid, esterwith 3a-hydroxyspiro[1aH,5aH-nortropane-8,1'-pyrrolidinium] chloride (8CI) ; Azoniaspiro(3a-benziloyloxynortropane-8,1'-pyrrolidine) chloride . It is a white to off-white crystalline solid, Trospium chloride (CAS NO.10405-02-4) is used as tropine derivative with anticholinergic activity,antispasmodic used in treatment of urinary incontinence.