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| Name |
(S)-N-Fmoc-4-Bromophenylalanine |
EINECS | N/A |
| CAS No. | 198561-04-5 | Density | 1.459 g/cm3 |
| PSA | 75.63000 | LogP | 5.37440 |
| Solubility | N/A | Melting Point |
151.5 °C |
| Formula | C24H20BrNO4 | Boiling Point | 660.8 °C at 760 mmHg |
| Molecular Weight | 466.331 | Flash Point | 353.4 °C |
| Transport Information | N/A | Appearance | off-white to light yellow crystalline powder |
| Safety | 24/25 | Risk Codes | N/A |
| Molecular Structure |
|
Hazard Symbols |
 Xi
|
| Synonyms |
Fmoc-Phe(4-Br)-OH;Fmoc-4-bromo-L-phenylalanine;N-(9-Fluorenylmethoxycarbonyl)-4-bromophenyl-L-alanine; |
(S)-N-Fmoc-4-Bromophenylalanine Standards and Recommendations
(S)-N-Fmoc-4-Bromophenylalanine Specification
The IUPAC name of Fmoc-L-4-Bromophenylalanine is (2S)-3-(4-bromophenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid. With the CAS registry number 198561-04-5, it is also named as N-alpha-(9-Fluorenylmethoxycarbonyl)-4-bromo-6-phenylalanine. The product's categories are Amino Acids; Phenylalanine Analogs and Other Aromatic alpha Amino Acids; Amino Acid Derivatives; alpha-Amino. It is off-white to light yellow crystalline powder which should be sealed in the container and stored in the cool and dry place at the temperature of 0°C. In addition, people should avoid contact with skin and eyes when using it.
The other characteristics of Fmoc-L-4-Bromophenylalanine can be summarized as: (1)ACD/LogP: 6.18; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 3.99; (4)ACD/LogD (pH 7.4): 2.59; (5)ACD/BCF (pH 5.5): 187.96; (6)ACD/BCF (pH 7.4): 7.5; (7)ACD/KOC (pH 5.5): 352.17; (8)ACD/KOC (pH 7.4): 14.05; (9)#H bond acceptors: 5; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 7; (12)Index of Refraction: 1.646; (13)Molar Refractivity: 116.09 cm3; (14)Molar Volume: 319.6 cm3; (15)Polarizability: 46.02×10-24 cm3; (16)Surface Tension: 58.7 dyne/cm; (17)Enthalpy of Vaporization: 102.16 kJ/mol; (18)Vapour Pressure: 2.31E-18 mmHg at 25°C; (19)Rotatable Bond Count: 7; (20)Tautomer Count: 2; (21)Exact Mass: 465.057571; (22)MonoIsotopic Mass: 465.057571; (23)Topological Polar Surface Area: 75.6; (24)Heavy Atom Count: 30; (25)Complexity: 584; (26)Defined Atom StereoCenter Count: 1.
People can use the following data to convert to the molecule structure.
1. SMILES:Brc1ccc(cc1)C[C@@H](C(=O)O)NC(=O)OCC4c2ccccc2c3c4cccc3
2. InChI:InChI=1/C24H20BrNO4/c25-16-11-9-15(10-12-16)13-22(23(27)28)26-24(29)30-14-21-19-7-3-1-5-17(19)18-6-2-4-8-20(18)21/h1-12,21-22H,13-14H2,(H,26,29)(H,27,28)/t22-/m0/s1
3. InChIKey:TVBAVBWXRDHONF-QFIPXVFZBD
4. Std. InChI:InChI=1S/C24H20BrNO4/c25-16-11-9-15(10-12-16)13-22(23(27)28)26-24(29)30-14-21-19-7-3-1-5-17(19)18-6-2-4-8-20(18)21/h1-12,21-22H,13-14H2,(H,26,29)(H,27,28)/t22-/m0/s1
5. Std. InChIKey:TVBAVBWXRDHONF-QFIPXVFZSA-N
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