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Benzeneacetic acid, a-(hydroxymethyl)-,(1R,3S,5R,6S)-6-hydroxy-8-methyl-8-azabicyclo[3.2.1]oct-3-yl ester, (aS)- (55869-99-3)

Identification
Name:Benzeneacetic acid, a-(hydroxymethyl)-,(1R,3S,5R,6S)-6-hydroxy-8-methyl-8-azabicyclo[3.2.1]oct-3-yl ester, (aS)-
Synonyms:Benzeneaceticacid, a-(hydroxymethyl)-, 6-hydroxy-8-methyl-8-azabicyclo[3.2.1]oct-3-ylester, [1R-[1a,3b(S*),5a,6a]]-;Hyoscyamine, 6-hydroxy- (6CI,7CI);(-)-6b-Hydroxyhyoscyamine;6-Hydroxyhyoscyamine;6b-Hydroxyhyoscyamine;Anisodamine;
CAS:55869-99-3
Molecular Formula: C17H23NO4
Molecular Weight: 305.37
InChI: InChI=1/C17H22O3/c18-11-16(14-4-2-1-3-5-14)17(19)20-15-9-12-6-7-13(8-12)10-15/h1-5,12-13,15-16,18H,6-11H2
Molecular Structure: (C17H23NO4) Benzeneaceticacid, a-(hydroxymethyl)-, 6-hydroxy-8-methyl-8-azabicyclo[3.2.1]oct-3-ylester, [1R-[1a,...
Properties
Density:1.27
Refractive index:1.565
Specification:

The Anisodamine, with CAS registry number of 55869-99-3, has the systematic name of 3-bicyclo[3.2.1]octanyl 3-hydroxy-2-phenyl-propanoate. Its other registry number are 39459-41-1 and 52646-91-0. And it is also named benzeneacetic acid, alpha-(hydroxymethyl)-, bicyclo[3.2.1]oct-3-yl ester.

Physical properties about this chemical are: (1)ACD/LogP: 3.34; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.34; (4)ACD/LogD (pH 7.4): 3.34; (5)#H bond acceptors: 3; (6)#H bond donors: 1; (7)#Freely Rotating Bonds: 6; (8)Polar Surface Area: 46.53 Å2; (9)Index of Refraction: 1.565; (10)Molar Refractivity: 76.9 cm3; (11)Molar Volume: 236 cm3; (12)Polarizability: 30.48×10-24cm3; (13)Surface Tension: 47.5 dyne/cm; (14)Enthalpy of Vaporization: 71.41 kJ/mol; (15)Vapour Pressure: 6.49E-08 mmHg at 25°C.

You can still convert the following datas into molecular structure: 
(1)SMILES: c1ccc(cc1)C(CO)C(=O)OC2CC3CCC(C3)C2
(2)InChI: InChI=1/C17H22O3/c18-11-16(14-4-2-1-3-5-14)17(19)20-15-9-12-6-7-13(8-12)10-15/h1-5,12-13,15-16,18H,6-11H2
(3)InChIKey: HHBXHTHQIDNQPQ-UHFFFAOYAP
(4)Std. InChI: InChI=1S/C17H22O3/c18-11-16(14-4-2-1-3-5-14)17(19)20-15-9-12-6-7-13(8-12)10-15/h1-5,12-13,15-16,18H,6-11H2
(5)Std. InChIKey: HHBXHTHQIDNQPQ-UHFFFAOYSA-N

The toxicity data is as follows:

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intraperitoneal 350mg/kg (350mg/kg)   Zhonghua Yixue Zazhi. Chinese Medical Journal. Vol. 53, Pg. 269, 1973.
mouse LD50 intravenous 123mg/kg (123mg/kg)   Zhonghua Yixue Zazhi. Chinese Medical Journal. Vol. 53, Pg. 269, 1973.
mouse LD50 oral 1600mg/kg (1600mg/kg)   Zhonghua Yixue Zazhi. Chinese Medical Journal. Vol. 53, Pg. 269, 1973.

Safety Data
 

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