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| CAS No.: | 1508-65-2 |
|---|---|
| Name: | Oxybutynin hydrochloride |
| Molecular Structure: | |
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|
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| Formula: | C22H31NO3. ClH |
| Molecular Weight: | 393.954 |
| Synonyms: | Benzeneaceticacid, a-cyclohexyl-a-hydroxy-, 4-(diethylamino)-2-butynylester, hydrochloride (9CI);2-Butyn-1-ol,4-(diethylamino)-, a-phenylcyclohexaneglycolate (ester), hydrochloride (8CI);4-(Diethylamino)-2-butynyl a-phenylcyclohexaneglycolate hydrochloride;Cystrin;Dridase;MJ 4309-1;MJ50-58;Oxybutynin chloride;Pollakisu;Tropax; |
| EINECS: | 216-139-7 |
| Melting Point: | 122-124 ºC |
| Boiling Point: | 494.4 ºC at 760 mmHg |
| Flash Point: | 252.8 ºC |
| Appearance: | white to off-white solid |
| Hazard Symbols: |
 Xn
|
| Risk Codes: | 22 |
| Safety: | 36 |
| PSA: | 49.77000 |
| LogP: | 4.14490 |
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- 1508-65-2
Oxybutynin chloride
| Conditions | Yield |
|---|---|
| With hydrogenchloride In methanol at 20℃; pH=2; |
- 22396-77-6
acetic acid-(4-diethylamino-but-2-ynyl ester)
- 10399-13-0
methyl 2-cyclohexyl-2-hydroxy-2-phenylacetate
- 1508-65-2
Oxybutynin chloride
| Conditions | Yield |
|---|---|
| Stage #1: acetic acid-(4-diethylamino-but-2-ynyl ester); methyl 2-cyclohexyl-2-hydroxy-2-phenylacetate With sodium methylate In n-heptane at 65 - 100℃; Inert atmosphere; Stage #2: With hydrogenchloride In n-heptane; water |
- 1508-65-2
Oxybutynin chloride
A
- 10575-25-4
4-diethylamino-2-butyn-1-ol
B
- 4335-77-7, 20585-34-6, 20585-39-1, 50896-04-3
cyclohexylmandelic acid
| Conditions | Yield |
|---|---|
| With sodium hydroxide at 100℃; for 3h; |
- 1508-65-2
Oxybutynin chloride
| Conditions | Yield |
|---|---|
| With water; sodium hydroxide In n-heptane at 20 - 45℃; pH=10.0 - 11.0; |
- 1508-65-2
Oxybutynin chloride
- 4335-77-7, 20585-34-6, 20585-39-1, 50896-04-3
cyclohexylmandelic acid
| Conditions | Yield |
|---|---|
| With human liver cytosol at 37℃; pH=7.6; Kinetics; Reagent/catalyst; aq. buffer; Enzymatic reaction; |
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Specification
The Oxybutynin chloride, with the CAS registry number 1508-65-2, has the IUPAC name of 4-(diethylamino)but-2-ynyl 2-cyclohexyl-2-hydroxy-2-phenylacetate hydrochloride. Being a kind of white to off-white solid, its product categories are including Antibiotics; All Inhibitors; Inhibitors; Intermediates & Fine Chemicals; Pharmaceuticals. Besides, it is usually applied as the antispasmodic drugs for urinary urgency, frequent urination, urinary incontinence, nocturia and enuresis, etc.
The physical properties of this chemical are as follows: (1)ACD/LogP: 5.19; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 2.6; (4)ACD/LogD (pH 7.4): 4.29; (5)ACD/BCF (pH 5.5): 13.48; (6)ACD/BCF (pH 7.4): 656.3; (7)ACD/KOC (pH 5.5): 41.33; (8)ACD/KOC (pH 7.4): 2012.24; (9)#H bond acceptors: 4; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 10; (12)Polar Surface Area: 38.77; (13)Flash Point: 252.8 °C; (14)Enthalpy of Vaporization: 80.22 kJ/mol; (15)Boiling Point: 494.4 °C at 760 mmHg; (16)Vapour Pressure: 1.37E-10 mmHg at 25°C; (17)Exact Mass: 393.207072; (18)MonoIsotopic Mass: 393.207072; (19)Topological Polar Surface Area: 49.8; (20)Heavy Atom Count: 27; (21)Complexity: 490.
When you are dealing with this chemical, you should be very cautious. For being a kind of harmful chemical, it may cause damage to health and it is harmful if swallowed. Therefore, you should wear suitable protective clothing.
In addition, you could convert the following datas into the molecular structure:
(1)Canonical SMILES: CCN(CC)CC#CCOC(=O)C(C1CCCCC1)(C2=CC=CC=C2)O.Cl
(2)InChI: InChI=1S/C22H31NO3.ClH/c1-3-23(4-2)17-11-12-18-26-21(24)22(25,19-13-7-5-8-14-19)20-15-9-6-10-16-20;/h5,7-8,13-14,20,25H,3-4,6,9-10,15-18H2,1-2H3;1H
(3)InChIKey: SWIJYDAEGSIQPZ-UHFFFAOYSA-N
Below are the toxicity information of this chemical:
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| dog | LD50 | oral | > 400mg/kg (400mg/kg) | Archives Internationales de Pharmacodynamie et de Therapie. Vol. 156, Pg. 467, 1965. | |
| mouse | LD50 | intraperitoneal | 185mg/kg (185mg/kg) | AUTONOMIC NERVOUS SYSTEM: PARASYMPATHOLYTIC | Archives Internationales de Pharmacodynamie et de Therapie. Vol. 156, Pg. 467, 1965. |
| mouse | LD50 | intravenous | 42mg/kg (42mg/kg) | U.S. Army Armament Research & Development Command, Chemical Systems Laboratory, NIOSH Exchange Chemicals. Vol. NX#11090, | |
| mouse | LD50 | oral | 725mg/kg (725mg/kg) | AUTONOMIC NERVOUS SYSTEM: PARASYMPATHOLYTIC | Archives Internationales de Pharmacodynamie et de Therapie. Vol. 156, Pg. 467, 1965. |
| mouse | LD50 | subcutaneous | 2225mg/kg (2225mg/kg) | Iyakuhin Kenkyu. Study of Medical Supplies. Vol. 19, Pg. 735, 1988. | |
| rat | LD50 | intraperitoneal | 223mg/kg (223mg/kg) | Iyakuhin Kenkyu. Study of Medical Supplies. Vol. 19, Pg. 735, 1988. | |
| rat | LD50 | intravenous | 61mg/kg (61mg/kg) | Iyakuhin Kenkyu. Study of Medical Supplies. Vol. 19, Pg. 735, 1988. | |
| rat | LD50 | oral | 460mg/kg (460mg/kg) | Iyakuhin Kenkyu. Study of Medical Supplies. Vol. 19, Pg. 735, 1988. | |
| rat | LD50 | subcutaneous | 740mg/kg (740mg/kg) | Iyakuhin Kenkyu. Study of Medical Supplies. Vol. 19, Pg. 735, 1988. | |
| women | TDLo | oral | 2mg/kg (2mg/kg) | SENSE ORGANS AND SPECIAL SENSES: MYDRIASIS (PUPILLARY DILATION): EYE CARDIAC: CHANGE IN RATE BEHAVIORAL: COMA | Human & Experimental Toxicology. Vol. 10, Pg. 225, 1991. |