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(S)-(-)-1-Boc-3-aminopyrrolidine

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Name

(S)-(-)-1-Boc-3-aminopyrrolidine

EINECS 627-302-0
CAS No. 147081-44-5 Density 1.067 g/cm3
PSA 55.56000 LogP 1.59270
Solubility N/A Melting Point N/A
Formula C9H18N2O2 Boiling Point 257.4 °C at 760 mmHg
Molecular Weight 186.254 Flash Point 109.5 °C
Transport Information UN 2810 6.1/PG 3 Appearance Colorless to light yellow liquid
Safety 26 Risk Codes 22-41
Molecular Structure Molecular Structure of 147081-44-5 ((S)-(-)-1-tert-Butoxycarbonyl-3-aminopyrrolidine) Hazard Symbols HarmfulXn,CorrosiveC,IrritantXi
Synonyms

(S)-1-Boc-3-Aminopyrrolidine;(S)-3-Amino-1-N-Boc-pyrrolidine;(S)-3-Amino-1-N-Boc-pyrrolidine citric acid;(S)-1-(tert-Butoxycarbonyl)-3-aminopyrrolidine;(S)-tert-butyl 3-aminopyrrolidine-1-carboxylate;(S)-(-)-1-tert-Butoxycarbonyl-3-aminopyrrolidine;

Article Data 22

(S)-(-)-1-Boc-3-aminopyrrolidine Specification

The IUPAC name of (S)-1-Boc-3-Aminopyrrolidine is tert-butyl (3S)-3-aminopyrrolidine-1-carboxylate. With the CAS registry number 147081-44-5, it is also named as (S)-(-)-1-tert-Butoxycarbonyl-3-aminopyrrolidine. The product's categories are Pharmacetical; Chiral; Pyrrole & Pyrrolidine & Pyrroline; Benzenes; 3-Aminopyrrolidines; Chiral 3-Aminopyrrolidines; Chiral Building Blocks; Heterocyclic Building Blocks; Pyrrolidines. It is colorless to light yellow liquid which is sensitive to air. Additionally, this chemical should be sealed in the container and stored in the well- ventilated and dry place at the room temperature.

The other characteristics of (S)-1-Boc-3-Aminopyrrolidine can be summarized as: (1)ACD/LogP: 0.28; (2)# of Rule of 5 Violations: 0; (3)#H bond acceptors: 4; (4)#H bond donors: 2; (5)#Freely Rotating Bonds: 3; (6)Polar Surface Area: 32.78 Å2; (7)Index of Refraction: 1.489; (8)Molar Refractivity: 50.38 cm3; (9)Molar Volume: 174.5 cm3; (10)Polarizability: 19.97×10-24 cm3; (11)Surface Tension: 39.2 dyne/cm; (12)Enthalpy of Vaporization: 49.49 kJ/mol; (13)Vapour Pressure: 0.0146 mmHg at 25°C; (14)Rotatable Bond Count: 2; (15)Exact Mass: 186.136828; (16)MonoIsotopic Mass: 186.136828; (17)Topological Polar Surface Area: 55.6; (18)Heavy Atom Count: 13; (19)Complexity: 198; (20)Defined Atom StereoCenter Count: 1.

When you are using this chemical, please be cautious about it as the following:
It is not only harmful if swallowed, but also has risk of serious damage to the eyes. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.

People can use the following data to convert to the molecule structure.
1. SMILES:O=C(OC(C)(C)C)N1CC[C@H](N)C1
2. InChI:InChI=1/C9H18N2O2/c1-9(2,3)13-8(12)11-5-4-7(10)6-11/h7H,4-6,10H2,1-3H3/t7-/m0/s1
3. InChIKey:CMIBWIAICVBURI-ZETCQYMHBR

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