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| CAS No.: | 18471-40-4 |
|---|---|
| Name: | 1-Benzyl-3-aminopyrrolidine |
| Article Data: | 10 |
| Molecular Structure: | |
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|
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| Formula: | C11H16N2 |
| Molecular Weight: | 176.26 |
| Synonyms: | Pyrrolidine,3-amino-1-benzyl- (8CI);(1-Benzylpyrrolidin-3-yl)amine;(RS)-N-Benzyl-3-aminopyrrolidine;(?à)-1-Benzyl-3-aminopyrrolidine;1-(Phenylmethyl)-3-pyrrolidinamine;1-Benzyl-3-pyrrolidinamine;3-Amino-1-(phenylmethyl)pyrrolidine; |
| Density: | 1.064 g/cm3 |
| Boiling Point: | 261.5 °C at 760 mmHg |
| Flash Point: | 102.4 °C |
| Hazard Symbols: |
 Xi, T
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| Risk Codes: | 25-36/37/38 |
| Safety: | 26-45 |
| Transport Information: | UN 2810 |
| PSA: | 29.26000 |
| LogP: | 1.85780 |
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Specification
The 1-Benzyl-3-aminopyrrolidine is an orgainc compound with the formula C11H16N2. The IUPAC name of this chemical is 1-benzylpyrrolidin-3-amine. With the CAS registry number 18471-40-4, it is also named as 3-Pyrrolidinamine, 1-(phenylmethyl)-. The product's categories are Pyrrole & Pyrrolidine & Pyrroline; 3-Aminopyrrolidines; 3-Aminopyrrolidines (Racemic).
The other characteristics of this product can be summarized as: (1)ACD/LogP: 1.03; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -2.65; (4)ACD/LogD (pH 7.4): -1.32; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 2; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 3; (12)Index of Refraction: 1.574; (13)Molar Refractivity: 54.73 cm3; (14)Molar Volume: 165.6 cm3; (15)Polarizability: 21.69×10-24 cm3; (16)Surface Tension: 44.7 dyne/cm; (17)Enthalpy of Vaporization: 49.92 kJ/mol; (18)Vapour Pressure: 0.0115 mmHg at 25°C; (19)Rotatable Bond Count: 2; (20)Exact Mass: 176.131349; (21)MonoIsotopic Mass: 176.131349; (22)Topological Polar Surface Area: 29.3; (23)Heavy Atom Count: 13; (24)Complexity: 152; (25)Undefined Atom StereoCenter Count: 1.
Preparation of 1-Benzyl-3-aminopyrrolidine: It can be obtained by 1-benzyl-3-(hydroxyimino)pyrrolidine. This reaction needs reagents H2, ammonia, catalytic agent Raney nickel and solvent methanol at pressure of 760.0002. The yield is 82%.
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Uses of 1-Benzyl-3-aminopyrrolidine: It can react with 5-bromo-2,4-dimethoxy-benzoyl chloride to get 5-bromo-2,4-dimethoxy-N-(1-benzyl-3-pyrrolidinyl)benzamide. This reaction needs solvent CHCl3 at ambient temperature. The reaction time is 1.5 hours. The yield is 38%.
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When you are using this chemical, please be cautious about it as the following:
It is not only toxic if swallowed, but also irritating to eyes, respiratory system and skin. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. In case of accident or if you feel unwell, seek medical advice immediately (show the label whenever possible.)
People can use the following data to convert to the molecule structure.
1. SMILES:c1cc(ccc1)CN2CCC(N)C2
2. InChI:InChI=1/C11H16N2/c12-11-6-7-13(9-11)8-10-4-2-1-3-5-10/h1-5,11H,6-9,12H2
3. InChIKey:HBVNLKQGRZPGRP-UHFFFAOYAT