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CAS No.: | 426844-76-0 |
---|---|
Name: | 1-Boc-(2S,4S)-2-cyano-4-fluoropyrrolidine |
Article Data: | 3 |
Molecular Structure: | |
Formula: | C10H15FN2O2 |
Molecular Weight: | 214.24 |
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; |
Density: | 1.15 g/cm3 |
Melting Point: | 88-91°C |
Boiling Point: | 316.7 ºC at 760 mmHg |
Flash Point: | 145.4 ºC |
Appearance: | White crystalline powder |
Transport Information: | UN 3439 |
PSA: | 53.33000 |
LogP: | 1.79538 |
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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