(S)-3-(Boc-Amino)Pyrrolidine supplier

Name
(S)-3-(Boc-amino)pyrrolidine
EINECS -0
CAS No. 122536-76-9
Article Data12
CAS DataBase
Density 1.04 g/cm³
Solubility soluble in water
Melting Point 50 °C
Formula C₉H₁₈N₂O₂
Boiling Point 286.4 °C at 760 mmHg
Molecular Weight 186.254
Flash Point 127 °C
Transport Information 3259
Appearance white powder
Safety 26
Risk Codes 36/37/38
Molecular Structure
Hazard Symbols Xi,C
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;
PSA 50.36000
LogP 1.59270

(S)-3-(Boc-Amino)Pyrrolidine Specification

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

Product Name

(S)-3-(Boc-amino)pyrrolidine

(S)-3-(Boc-Amino)Pyrrolidine Specification

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