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CAS No.: | 114715-38-7 |
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Name: | (S)-(+)-1-Benzyl-3-aminopyrrolidine |
Article Data: | 23 |
Molecular Structure: | |
Formula: | C11H16N2 |
Molecular Weight: | 176.261 |
Synonyms: | (3S)-1-Benzylpyrrolidin-3-amine;(S)-1-Benzyl-3-aminopyrrolidine;(S)-1-Benzyl-3-pyrrolidinamine;(S)-3-Amino-1-benzylpyrrolidine;3-Pyrrolidinamine,1-(phenylmethyl)-, (S)-;((S)-1-Benzylpyrrolidin-3-yl)amine;(+)-1-Benzyl-3-aminopyrrolidine;(3S)-(+)-1-Benzyl-3-aminopyrrolidine;(3S)-(+)-3-Amino-1-benzylpyrrolidine;(3S)-1-Benzyl-3-aminopyrrolidine;(3S)-1-Benzyl-3-pyrrolidinamine; |
EINECS: | -0 |
Density: | 1.064 g/cm3 |
Boiling Point: | 261.5 °C at 760 mmHg |
Flash Point: | 102.4 °C |
Hazard Symbols: | Xi,C |
Risk Codes: | 36/37/38 |
Safety: | 26-36 |
PSA: | 29.26000 |
LogP: | 1.85780 |
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The IUPAC name of 3-Pyrrolidinamine,1-(phenylmethyl)-, (3S)- is (3S)-1-benzylpyrrolidin-3-amine. With the CAS registry number 114715-38-7, it is also named as (S)-(+)-3-Amino-n-benzylpyrrolidine. The product's categories are Pharmacetical; Pyrrole & Pyrrolidine & Pyrroline; 3-Aminopyrrolidines; Amines (Chiral); Chiral 3-Aminopyrrolidines; Chiral Building Blocks; Synthetic Organic Chemistry; Chiral Compound; Chiral Building Blocks; Heterocyclic Building Blocks; Pyrrolidines. In addition, this chemical is sensitive to air.
The other characteristics of 3-Pyrrolidinamine,1-(phenylmethyl)-, (3S)- 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)Defined Atom StereoCenter Count: 1.
When you are using this chemical, please be cautious about it as the following:
It is irritating to eyes, respiratory system and skin. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. If you want to contact this product, you must wear suitable protective clothing.
People can use the following data to convert to the molecule structure.
1. SMILES:c1cc(ccc1)CN2CC[C@H](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/t11-/m0/s1
3. InChIKey:HBVNLKQGRZPGRP-NSHDSACABL