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| CAS No.: | 147081-44-5 |
|---|---|
| Name: | (S)-(-)-1-tert-Butoxycarbonyl-3-aminopyrrolidine |
| Article Data: | 22 |
| Molecular Structure: | |
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| Formula: | C9H18N2O2 |
| Molecular Weight: | 186.254 |
| 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; |
| EINECS: | 627-302-0 |
| Density: | 1.067 g/cm3 |
| Boiling Point: | 257.4 °C at 760 mmHg |
| Flash Point: | 109.5 °C |
| Appearance: | Colorless to light yellow liquid |
| Hazard Symbols: |
 Xn, C, Xi
|
| Risk Codes: | 22-41 |
| Safety: | 26 |
| Transport Information: | UN 2810 6.1/PG 3 |
| PSA: | 55.56000 |
| LogP: | 1.59270 |
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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