CAS No.55869-99-3,ANISODAMINE Suppliers

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Basic Information

Molecular Structure:
CAS No.:	55869-99-3
Name:	ANISODAMINE
Article Data:	8

Formula:	C₁₇H₂₃NO₄
Molecular Weight:	305.374
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;
Density:	1.16g/cm³
Melting Point:	62-63 °C
Boiling Point:	423.1 °C at 760 mmHg
Flash Point:	174.8 °C
PSA:	70.00000
LogP:	0.83960

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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)	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.