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CAS No.: | 104531-20-6 |
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Name: | L-4-CYANOPHENYLALANINE |
Molecular Structure: | |
Formula: | C10H10N2O2 |
Molecular Weight: | 226.663 |
Synonyms: | L-phenylalanine, 4-cyano-;4-Cyano-L-phenylalanine; |
Density: | 1.28 g/cm3 |
Boiling Point: | 394.1 °C at 760 mmHg |
Flash Point: | 192.1 °C |
PSA: | 87.11000 |
LogP: | 1.21298 |
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The CAS registry number of (S)-2-Amino-3-(4-cyanophenyl)propanoic acid is 104531-20-6. In addition, the molecular formula is C10H10N2O2 and the molecular weight is 190.2. Its systematic name is 4-cyano-L-phenylalanine. What's more, it should be stored in sealed container, and put in a cool and dry place.
Physical properties about (S)-2-Amino-3-(4-cyanophenyl)propanoic acid are: (1)ACD/LogP: 0.55; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -1.95; (4)ACD/LogD (pH 7.4): -1.96; (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: 3; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 53.33 Å2; (13)Index of Refraction: 1.595; (14)Molar Refractivity: 50.45 cm3; (15)Molar Volume: 148.3 cm3; (16)Polarizability: 20 ×10-24cm3; (17)Surface Tension: 65.1 dyne/cm; (18)Density: 1.28 g/cm3; (19)Flash Point: 192.1 °C; (20)Enthalpy of Vaporization: 67.93 kJ/mol; (21)Boiling Point: 394.1 °C at 760 mmHg; (22)Vapour Pressure: 6.43E-07 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: O=C(O)[C@@H](N)Cc1ccc(C#N)cc1
(2)Std. InChI: InChI=1S/C10H10N2O2/c11-6-8-3-1-7(2-4-8)5-9(12)10(13)14/h1-4,9H,5,12H2,(H,13,14)/t9-/m0/s1
(3)Std. InChIKey: KWIPUXXIFQQMKN-VIFPVBQESA-N