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CAS No.: | 122536-76-9 |
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Name: | (S)-3-(Boc-amino)pyrrolidine |
Article Data: | 12 |
Molecular Structure: | |
Formula: | C9H18N2O2 |
Molecular Weight: | 186.254 |
Synonyms: | Carbamicacid, (3S)-3-pyrrolidinyl-, 1,1-dimethylethyl ester (9CI);Carbamic acid,3-pyrrolidinyl-, 1,1-dimethylethyl ester, (S)-;(3S)-(-)-3-(tert-Butoxycarbonylamino)pyrrolidine;(S)-(-)-3-[N-(tert-Butyloxycarbonyl)amino]pyrrolidine;(S)-3-(tert-butoxycarbonylamino)pyrrolidine;(S)-N-(Pyrrolidin-3-yl)carbamic acidtert-butyl ester;(S)-tert-Butyl (pyrrolidin-3-yl)carbamate;tert-Butyl((3S)-pyrrolidin-3-yl)carbamate;tert-Butyl(S)-N-pyrrolidin-3-ylcarbamate;(s)-3-(boc-amino)pyrrolidine; |
EINECS: | -0 |
Density: | 1.04 g/cm3 |
Melting Point: | 50 °C |
Boiling Point: | 286.4 °C at 760 mmHg |
Flash Point: | 127 °C |
Solubility: | soluble in water |
Appearance: | white powder |
Hazard Symbols: | Xi,C |
Risk Codes: | 36/37/38 |
Safety: | 26 |
Transport Information: | 3259 |
PSA: | 50.36000 |
LogP: | 1.59270 |
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The IUPAC name of (S)-3-(Boc-Amino)Pyrrolidine is tert-butyl N-[(3S)-pyrrolidin-3-yl]carbamate. With the CAS registry number 122536-76-9, it is also named as (3SR)-(+)-(tert-Butoxycarbonylamino)pyrrolidine. The product's categories are N-BOC; Imidazoles, Pyrroles, Pyrazoles, Pyrrolidines; Pharmacetical; Pyrrole & Pyrrolidine & Pyrroline; API Intermediates; Benzenes; 3-Aminopyrrolidines; Amines (Chiral); Chiral 3-Aminopyrrolidines; Chiral Building Blocks; Synthetic Organic Chemistry. It is white powder which is soluble in water and sensitive to air. Additionally, this chemical should be sealed in the container and stored in the cool and dry place.
The other characteristics of (S)-3-(Boc-Amino)Pyrrolidine can be summarized as: (1)ACD/LogP: 0.93; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -2.15; (4)ACD/LogD (pH 7.4): -1.48; (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: 4; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 3; (12)Index of Refraction: 1.48; (13)Molar Refractivity: 50.81 cm3; (14)Molar Volume: 178.7 cm3; (15)Polarizability: 20.14×10-24 cm3; (16)Surface Tension: 35.7 dyne/cm; (17)Enthalpy of Vaporization: 52.56 kJ/mol; (18)Vapour Pressure: 0.00264 mmHg at 25°C; (19)Rotatable Bond Count: 3; (20)Tautomer Count: 2; (21)Exact Mass: 186.136828; (22)MonoIsotopic Mass: 186.136828; (23)Topological Polar Surface Area: 50.4; (24)Heavy Atom Count: 13; (25)Complexity: 187; (26)Defined Atom StereoCenter Count: 1.
People can use the following data to convert to the molecule structure.
1. SMILES:O=C(OC(C)(C)C)N[C@H]1CCNC1
2. InChI:InChI=1/C9H18N2O2/c1-9(2,3)13-8(12)11-7-4-5-10-6-7/h7,10H,4-6H2,1-3H3,(H,11,12)/t7-/m0/s1
3. InChIKey:DQQJBEAXSOOCPG-ZETCQYMHBQ
4. Std. InChI:InChI=1S/C9H18N2O2/c1-9(2,3)13-8(12)11-7-4-5-10-6-7/h7,10H,4-6H2,1-3H3,(H,11,12)/t7-/m0/s1
5. Std. InChIKey:DQQJBEAXSOOCPG-ZETCQYMHSA-N