1-Boc-(2S,4S)-2-cyano-4-fluoropyrrolidine supplier

Name
1-Boc-(2S,4S)-2-cyano-4-fluoropyrrolidine
EINECS
CAS No. 426844-76-0
Article Data3
CAS DataBase
Density 1.15 g/cm³
Solubility
Melting Point 88-91°C
Formula C₁₀H₁₅FN₂O₂
Boiling Point 316.7 ºC at 760 mmHg
Molecular Weight 214.24
Flash Point 145.4 ºC
Transport Information UN 3439
Appearance White crystalline powder
Safety
Risk Codes
Molecular Structure
Hazard Symbols
Synonyms (2S,4S)-1-tert-Butoxycarbonyl-2-cyano-4-fluoropyrrolidine;(2S,4S)-2-Cyano-4-fluoropyrrolidine-1-carboxylic acid tert-butyl ester;(2S,4S)-N-(tert-Butoxycarbonyl)-4-fluoropyrrolidine-2-carbonitrile;
PSA 53.33000
LogP 1.79538

1-Boc-(2S,4S)-2-cyano-4-fluoropyrrolidine Specification

The 1-Boc-(2S,4S)-2-cyano-4-fluoropyrrolidine is an organic compound with the formula C₁₀H₁₅FN₂O₂. The systematic name of this chemical is tert-butyl (2S,4S)-2-cyano-4-fluoropyrrolidine-1-carboxylate. With the CAS registry number 426844-76-0, it is also named as 1-Pyrrolidinecarboxylic acid, 2-cyano-4-fluoro-, 1,1-dimethylethyl ester, (2S,4S)-. It is white crystalline powder which should keep away from oxide. Additioanlly, this chemical should be sealed in the container and stored in the cool and dry place.

The other characteristics of this product can be summarized as: (1)ACD/LogP: 0.32; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.32; (4)ACD/LogD (pH 7.4): 0.32; (5)ACD/BCF (pH 5.5): 1.04; (6)ACD/BCF (pH 7.4): 1.04; (7)ACD/KOC (pH 5.5): 35.67; (8)ACD/KOC (pH 7.4): 35.67; (9)#H bond acceptors: 4; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 2; (12)Index of Refraction: 1.472; (13)Molar Refractivity: 52.06 cm³; (14)Molar Volume: 185.8 cm³; (15)Polarizability: 20.63×10^-24 cm³; (16)Surface Tension: 38.6 dyne/cm; (17)Density: 1.15 g/cm³; (18)Flash Point: 145.4 °C; (19)Enthalpy of Vaporization: 55.81 kJ/mol; (20)Boiling Point: 316.7 °C at 760 mmHg; (21)Vapour Pressure: 0.000402 mmHg at 25°C.

People can use the following data to convert to the molecule structure.
1. SMILES:CC(C)(C)OC(=O)N1C[C@@H](F)C[C@H]1C#N
2. InChI:InChI=1/C10H15FN2O2/c1-10(2,3)15-9(14)13-6-7(11)4-8(13)5-12/h7-8H,4,6H2,1-3H3/t7-,8-/m0/s1
3. InChIKey:QAKRZINKSNCLEV-YUMQZZPRBO
4. Std. InChI:InChI=1S/C10H15FN2O2/c1-10(2,3)15-9(14)13-6-7(11)4-8(13)5-12/h7-8H,4,6H2,1-3H3/t7-,8-/m0/s1
5. Std. InChIKey:QAKRZINKSNCLEV-YUMQZZPRSA-N

Product Name

1-Boc-(2S,4S)-2-cyano-4-fluoropyrrolidine

1-Boc-(2S,4S)-2-cyano-4-fluoropyrrolidine Specification

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