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50370-56-4

Basic Information
CAS No.: 50370-56-4
Name: (1R,2S,3S,5S)-3-(4-Fluorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylic acid methyl ester
Article Data: 2
Cas Database
Molecular Structure:
Molecular Structure of 50370-56-4 ((1R,2S,3S,5S)-3-(4-Fluorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylic acid methyl ester)
Formula: C16H20FNO2
Molecular Weight: 277.339
Synonyms: 8-Azabicyclo[3.2.1]octane-2-carboxylicacid, 3-(4-fluorophenyl)-8-methyl-, methyl ester, (1R,2S,3S,5S)-;8-Azabicyclo[3.2.1]octane-2-carboxylicacid, 3-(4-fluorophenyl)-8-methyl-, methyl ester, [1R-(exo,exo)]-;(-)-Win35,428;2b-Carbomethoxy-3b-(4'-fluorophenyl)tropane;CFT;O381;Win 35428;b-CFT;
EINECS: 637-133-4
Density: 1.155 g/cm3
Melting Point: 91-92℃
Boiling Point: 349.3 °C at 760 mmHg
Flash Point: 165.1 °C
Solubility: H2O: soluble
Appearance: Colourless crystals
Hazard Symbols: VeryT+
Risk Codes: 26/27/28-43-62
Safety: 22-26-36/37/39-45
Transport Information: N/A
PSA: 29.54000
LogP: 2.50290
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Specification

The (1R,2S,3S,5S)-3-(4-Fluorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylic acid methyl ester  is an organic compound with the formula C16H20FNO2. The IUPAC name of this chemical is methyl (1S,3S,4S,5R)-3-(4-fluorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-4-carboxylate. With the CAS registry number 50370-56-4, it is also named as (1R-(exo,exo))-3-(4-Fluorophenyl)-8-methyl-8-azabicyclo(3.2.1)octane-2-carboxylic acid, methyl ester. The product's classification codes are Dopamine Agents; Dopamine uptake inhibitors; Neurotransmitter Agents; Neurotransmitter Uptake; Inhibitors. Besides, it is a colourless crystal, which should be stored at temperature of 2 - 8 °C.

Physical properties about (1R,2S,3S,5S)-3-(4-Fluorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylic acid methyl ester are:
(1)ACD/LogP:  1.848; (2)# of Rule of 5 Violations:  0; (3)ACD/LogD (pH 5.5):  -1.23; (4)ACD/LogD (pH 7.4):  -0.57; (5)ACD/BCF (pH 5.5):  1.00; (6)ACD/BCF (pH 7.4):  1.00; (7)ACD/KOC (pH 5.5):  1.00; (8)ACD/KOC (pH 7.4):  1.00; (9)#H bond acceptors:  3; (10)#H bond donors:  0; (11)#Freely Rotating Bonds:  3; (12)Index of Refraction:  1.529; (13)Molar Refractivity:  73.997 cm3; (14)Molar Volume:  240.011 cm3; (15)Polarizability:  29.335 10-24cm3 ; (16)Surface Tension:  38.117000579834 dyne/cm; (17)Density:  1.155 g/cm3; (18)Flash Point:  165.067 °C; (19)Enthalpy of Vaporization:  59.381 kJ/mol; (20)Boiling Point:  349.327 °C at 760 mmHg; (21)Vapour Pressure:  0 mmHg at 25°C.

When you are using (1R,2S,3S,5S)-3-(4-Fluorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylic acid methyl este , please be cautious about it as the following:
It is very toxic by inhalation, in contact with skin and if swallowed. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. Besides, this chemical may cause sensitisation by skin contact. It is possible risk of impaired fertility. When you are using it, wear suitable gloves and eye/face protection and do not breathe dust. In case of accident or if you feel unwell seek medical advice immediately (show the label where possible).

You can still convert the following datas into molecular structure:
(1)SMILES:Fc1ccc(cc1)[C@H]2C[C@H]3N(C)[C@@H]([C@H]2C(=O)OC)CC3;
(2)Std. InChI:InChI=1S/C16H20FNO2/c1-18-12-7-8-14(18)15(16(19)20-2)13(9-12)10-3-5-11(17)6-4-10/h3-6,12-15H,7-9H2,1-2H3/t12-,13+,14+,15-/m0/s1;
(3)Std. InChIKey:QUSLQENMLDRCTO-YJNKXOJESA-N.