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Tropic acid, (+-)-3-quinuclidinyl ester, (+-)-

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Name

Tropic acid, (+-)-3-quinuclidinyl ester, (+-)-

EINECS N/A
CAS No. 87395-64-0 Density 1.22 g/cm3
PSA N/A LogP N/A
Solubility N/A Melting Point N/A
Formula C16H21NO3 Boiling Point 426.7 °C at 760 mmHg
Molecular Weight 275.348 Flash Point 211.8 °C
Transport Information N/A Appearance N/A
Safety Risk Codes N/A
Molecular Structure Molecular Structure of 87395-64-0 (Benzeneacetic acid, a-(hydroxymethyl)-,1-azabicyclo[2.2.2]oct-3-yl ester) Hazard Symbols N/A
Synonyms

1-Azabicyclo[2.2.2]oct-3-yl tropate;

 

Tropic acid, (+-)-3-quinuclidinyl ester, (+-)- Specification

The Tropic acid, (+-)-3-quinuclidinyl ester, (+-)-, with the CAS registry number 87395-64-0, is also known as 1-Azabicyclo[2.2.2]oct-3-yl tropate. It belongs to the classification code of Drug / Therapeutic Agent. This chemical's molecular formula is C16H21NO3 and molecular weight is 275.34. What's more, its systematic name is called 1-Azabicyclo[2.2.2]oct-3-yl 3-hydroxy-2-phenylpropanoate.

Physical properties about Tropic acid, (+-)-3-quinuclidinyl ester, (+-)- are: (1)ACD/LogP: 1.12; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -1.73; (4)ACD/LogD (pH 7.4): -0.19; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 4.73; (9)#H bond acceptors: 4; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 6; (12)Polar Surface Area: 38.77 Å2; (13)Index of Refraction: 1.59; (14)Molar Refractivity: 76.18 cm3; (15)Molar Volume: 225.5 cm3; (16)Surface Tension: 52.8 dyne/cm; (17)Density: 1.22 g/cm3; (18)Flash Point: 211.8 °C; (19)Enthalpy of Vaporization: 71.84 kJ/mol; (20)Boiling Point: 426.7 °C at 760 mmHg; (21)Vapour Pressure: 4.85E-08 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: O=C(OC2C1CCN(CC1)C2)C(c3ccccc3)CO
(2) InChI: InChI=1S/C16H21NO3/c18-11-14(12-4-2-1-3-5-12)16(19)20-15-10-17-8-6-13(15)7-9-17/h1-5,13-15,18H,6-11H2
(3) InChIKey: UAOWRURGPHRVET-UHFFFAOYSA-N

The toxicity data is as follows:

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intravenous 45mg/kg (45mg/kg)   Journal of Medicinal Chemistry. Vol. 26, Pg. 1772, 1983.

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