L-4-Cyanophenylalanine
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L-4-Cyanophenylalanine
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CAS No:
167479-78-9
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Formula:
C10H10N2O2
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Chemical Name:
L-4-Cyanophenylalanine
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Synonyms:
4-CYANO-PHENYLALANINE;4-CYANO-L-PHENYLALANINE;L-4-CYANOPHENYLALANINE;L-4-CYANOPHE;(L)-CYANOPHENYLALANINE;L-PHE(4-CN);L-(P-CYANO)PHENYLALANINE;H-4-CYANO-PHE-OH
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CAS No:
Characteristics
87.1
-1.4
Solid
1.28±0.1 g/cm3(Predicted)
-243ºC
394.1±37.0 °C(Predicted)
192.1±26.5 °C
1.596
Slightly soluble in water.
-15°C
Safety Information
6.1
P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P312, P304+P340, P312, P322, P330, P363, P501
H302
|Warning|H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]|P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P312, P304+P340, P312, P322, P330, P363, and P501|Aggregated GHS information provided by 2 companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
L-4-Cyanophenylalanine Use and Manufacturing
1 g (5.3 mmol) of L-H-Phe(4-CN)-OH and 1.3 ml (10.5 mmol) of trimethyl silyl chloride were dissolved in dry methanol and stirred for 12 h. The solvent was removed at the evaporator. The crude product was dissolved in 30 ml of DCM and 5.4 ml (31.8 mmol) of DIPEA were added. The solution was cooled to 0C and 1.9 ml (15.9 mmol) of 2, 4, 6- trimethylbenzoyl chloride were added and the solution was stirred for 4 h. After pouring in ethyl acetate the organic layer was washed with saturated NaHCO3, brine and dried over Na2SO4. The solvent was removed at the evaporator. The product was purified by column chromatography on silica gel using ethyl acetate/hexane to give 1.55 g of (7).ESI m/z obs.: 350.9 [M+H] (theor. 351.17)Preparation of methyl (S)-2-amino-3-(4-cyanophenyl)propanoate (Intermediate 5C). Prepared according to Nitsche et al. J. Med. Chem.2017, 60, 511-516. To a solution of
Computed Properties
Molecular Weight:190.20
XLogP3:-1.4
Hydrogen Bond Donor Count:2
Hydrogen Bond Acceptor Count:4
Rotatable Bond Count:3
Exact Mass:190.074227566
Monoisotopic Mass:190.074227566
Topological Polar Surface Area:87.1
Heavy Atom Count:14
Complexity:248
Defined Atom Stereocenter Count:1
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes
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