Basic information
- Name:
Benzeneacetic acid, a-hydroxy-,(3-endo)-8-methyl-8-azabicyclo[3.2.1]oct-3-yl ester
- Superlist Name:
- Homotropine
- CAS No.:
87-00-3
- Molecular Structure:
![Molecular Structure of 87-00-3 (Benzeneacetic acid, a-hydroxy-,(3-endo)-8-methyl-8-azabicyclo[3.2.1]oct-3-yl ester)](http://www.lookchem.com/300w/2010/0713/87-00-3.jpg)
- Formula:
- C16H21 N O3
- Molecular Weight:
- 275.38
- Synonyms:
- 1aH,5aH-Tropan-3a-ol, (?à)-mandelate (ester) (8CI);Benzeneacetic acid, a-hydroxy-, 8-methyl-8-azabicyclo[3.2.1]oct-3-yl ester, endo-(?à)-; (?à)-Homatropine; (?à)-Mandelic acid 1aH,5aH-tropan-3a-ylester; (?à)-Mandelyltropine; Benzeneaceticacid, a-hydroxy-,8-methyl-8-azabicyclo[3.2.1]oct-3-yl ester, endo-; Homatropin; Homatropine; Homoatropine;Mandelyltropeine; Tropine (?à)-mandelate (ester); Tropine mandelate
- EINECS:
- 201-716-8
- Density:
- 1.21 g/cm3
- Melting Point:
- 100ºC
- Boiling Point:
- 403.3 ºC
- Flash Point:
- 197.7 ºC
- Hazard Symbols:
- Moderately toxic by ingestion and subcutaneous routes.
- Safety Description:
- A poison by intraperitoneal route. Moderately toxic by ingestion and subcutaneous routes. When heated to decomposition it emits toxic vapors of NOx. Details
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Chemistry
IUPAC: (8-Methyl-8-azabicyclo[3.2.1]octan-3-yl) 2-hydroxy-2-phenylacetate
Homotropine with CAS NO.of 87-00-3 is also called for (RS)-3alpha(1alphaH,5alphaH)-Tropanylmandelat ; 3alpha-Tropylmandelat ; 5-21-01-00234 (Beilstein Handbook Reference) ; BRN 0087959 ; DL-Mandelsaeure-tropylester ; EINECS 201-716-8 ; Homatropin ; Mandelic acid, 3d-tropanyl ester ; Mandelyltropeine ; Mandelytropeine ; Methylhomatropinum ; Omatropina ; Omatropina [DCIT] ; Tropine, mandelate (ester) ; Tropinmandelsaeureester ; UNII-8QS6WCL55Z and so on.
CAS: 87-00-3
Molecular Formula: C16H21NO3
Molecular Weight: 275.34
EINECS: 201-716-8
ACD/LogP: 1.57
ACD/LogD (pH 5.5): -1.52
ACD/LogD (pH 7.4): -0.9
ACD/BCF (pH 5.5): 1
ACD/BCF (pH 7.4): 1
ACD/KOC (pH 5.5): 1
ACD/KOC (pH 7.4): 1
H bond acceptors: 4
H bond donors: 1
Freely Rotating Bonds: 5
Heavy Atom Count: 20
Formal Charge: 0
Complexity: 340
Isotope Atom Count: 0
Defined Atom StereoCenter Count: 0
Undefined Atom StereoCenter Count: 3
Defined Bond StereoCenter Count: 0
Undefined Bond StereoCenter Count: 0
Covalently-Bonded Unit Count: 1
Index of Refraction: 1.588
Molar Refractivity: 76.15 cm3
Molar Volume: 226.1 cm3
Surface Tension: 51.5 dyne/cm
Density: 1.21 g/cm3
Flash Point: 197.7°C
Enthalpy of Vaporization: 69.03 kJ/mol
Boiling Point: 403.3°C at 760 mmHg
Vapour Pressure: 3.15E-07 mmHg at 25°C
The molecular structure of Homotropine with CAS NO.of 87-00-3:
Uses
Homotropine (CAS NO.87-00-3) is used as autonomic agent and parasympatholytic.
Toxicity Data With Reference
| 1. | ipr-rat LDLo:180 mg/kg | TXAPA9 Toxicology and Applied Pharmacology. 1 (1959),156. | ||
| 2. | orl-mus LD50:1307 mg/kg | FRXXBL French Demande Patent Document. (Commissioner of Patents and Trademarks, Washington, DC 20231) #2035763 . | ||
| 3. | ipr-mus LD50:370 mg/kg | FRXXBL French Demande Patent Document. (Commissioner of Patents and Trademarks, Washington, DC 20231) #2035763 . | ||
| 4. | scu-mus LD50:1800 mg/kg | FRXXBL French Demande Patent Document. (Commissioner of Patents and Trademarks, Washington, DC 20231) #2035763 . |
Safety Profile
A poison by intraperitoneal route. Moderately toxic by ingestion and subcutaneous routes. When heated to decomposition it emits toxic vapors of NOx.
Specification
Removal in wastewater treatment of Homotropine (CAS NO.87-00-3):
Total removal:1.95 percent
Total biodegradation:0.09 percent
Total sludge adsorption:1.86 percent
Total to air:0.00 percent
(using 10000 hr Bio P,A,S)