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CAS No.: | 5633-20-5 |
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Name: | Oxybutynin |
Molecular Structure: | |
Formula: | C22H31NO3 |
Molecular Weight: | 357.493 |
Synonyms: | Benzeneaceticacid, a-cyclohexyl-a-hydroxy-,4-(diethylamino)-2-butynyl ester (9CI);Cyclohexaneglycolic acid, a-phenyl-,4-(diethylamino)-2-butynyl ester (8CI);2-Butyn-1-ol, 4-(diethylamino)-, a-phenylcyclohexaneglycolate(ester) (8CI);(RS)-Oxybutynin;4-Diethylamino-2-butynyl a-phenylcyclohexaneglycolate;Ditropan;Ditropan XL;Kentera;Oxybutynin;Oxytrol;Uromax; |
EINECS: | 216-139-7 |
Density: | 1.097 g/cm3 |
Melting Point: | 125-130 C |
Boiling Point: | 494.4 °C at 760 mmHg |
Flash Point: | 252.8 °C |
Solubility: | soluble in acids but insoluble in alkalis |
Appearance: | white to off-white crystalline powder |
PSA: | 49.77000 |
LogP: | 3.34290 |
The Benzeneacetic acid, a-cyclohexyl-a-hydroxy-,4-(diethylamino)-2-butyn-1-yl ester, with the CAS registry number 5633-20-5, is also known as 4-Diethylamino-2-butinyl alpha-cyclohexylmandelat. Its EINECS number is 216-139-7. This chemical's molecular formula is C22H31NO3 and formula weight is 357.49. What's more, its IUPAC name is 4-(diethylamino)but-2-ynyl 2-cyclohexyl-2-hydroxy-2-phenylacetate. Its cassification codes are: (1)Anticholinergic; (2)AutonomicAgents; (3)CholinergicAgents; (4)Cholinergicantagonists; (5)MuscarinicAntagonists; (6)NeurotransmitterAgents; (7)Parasympatholytics; (8)PeripheralNervousSystemAgents.
Physical properties of Benzeneacetic acid, a-cyclohexyl-a-hydroxy-,4-(diethylamino)-2-butyn-1-yl ester are: (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 Å2; (13)Index of Refraction: 1.546; (14)Molar Refractivity: 103.14 cm3; (15)Molar Volume: 325.7 cm3; (16)Surface Tension: 45.6 dyne/cm; (17)Density: 1.097 g/cm3; (18)Flash Point: 252.8 °C; (19)Enthalpy of Vaporization: 80.22 kJ/mol; (20)Boiling Point: 494.4 °C at 760 mmHg; (21)Vapour Pressure: 1.37E-10 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)Canonical SMILES: CCN(CC)CC#CCOC(=O)C(C1CCCCC1)(C2=CC=CC=C2)O
(2)InChI: InChI=1S/C22H31NO3/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
(3)InChIKey: XIQVNETUBQGFHX-UHFFFAOYSA-N