Basic information
- Name:
Benzeneacetic acid, a-(hydroxymethyl)-,(1R,3S,5R,6S)-6-hydroxy-8-methyl-8-azabicyclo[3.2.1]oct-3-yl ester, (aS)-
- Superlist Name:
- Anisodamine
- CAS No.:
55869-99-3
- Molecular Structure:
![Molecular Structure of 55869-99-3 (Benzeneacetic acid, a-(hydroxymethyl)-,(1R,3S,5R,6S)-6-hydroxy-8-methyl-8-azabicyclo[3.2.1]oct-3-yl ester, (aS)-)](http://www.lookchem.com/300w/2010/0622/55869-99-3.jpg)
- Formula:
- C17H23NO4
- Molecular Weight:
- 305.37
- 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
- Boiling Point:
- 423.1 °C at 760 mmHg
- Flash Point:
- 174.8 °C
Famous Chemical Enterprises
-
Livzon -
Total -
Shell -
Dupont -
Exxonmobil -
Akzonobel -
Basf -
Bayer -
BP
Please post your buying leads,so that our qualified suppliers will soon
contact you!
*Required Fields
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. |

