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CAS No.: | 68090-88-0 |
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Name: | BOC-L-4-Chlorophe |
Article Data: | 16 |
Molecular Structure: | |
Formula: | C14H18ClNO4 |
Molecular Weight: | 299.754 |
Synonyms: | (S)-2-(((tert-Butoxy)carbonyl)amino)-3-(4-chlorophenyl)propanoicacid;(S)-2-[(tert-Butoxycarbonyl)amino]-3-(p-chlorophenyl)propionic acid;BOC-4-chlorophenylalanine;N-(tert-Butoxycarbonyl)-4-chloro-L-phenylalanine;N-BOC-4-Chloro-L-phenylalanine;N-tert-Butoxycarbonyl-p-chloro-L-phenylalanine;tert-Butoxycarbonyl-L-4-chlorophenylalanine;Boc-Phe(4-Cl)-OH; |
Density: | 1.245 g/cm3 |
Melting Point: | 108 °C |
Boiling Point: | 452.5 °C at 760 mmHg |
Flash Point: | 227.5 °C |
Appearance: | pale yellow granular powder |
Hazard Symbols: | Xi |
Safety: | 22-24/25 |
PSA: | 75.63000 |
LogP: | 3.25130 |
The IUPAC name of Boc-L-4-Chlorophenylalanine is (2S)-3-(4-chlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid. With the CAS registry number 68090-88-0, it is also named as tert-Butoxycarbonyl-L-4-chlorophenylalanine. The product's categories are Amino Acids; Phenylalanine Analogs and other Aromatic Alpha Amino Acids; Phenylalanine [Phe, F]; Unusual Amino Acids; Boc-Amino Acid Series; A-Amino. Besides, it is pale yellow granular powder, which should be stored in sealed containers in a cool, dry place away from oxidizing agents. In addition, when you are using this chemical, please do not breathe dust. And you should avoid contact with skin and eyes.
The other characteristics of Boc-L-4-Chlorophenylalanine can be summarized as: (1)ACD/LogP: 3.56; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.44; (4)ACD/LogD (pH 7.4): -0.01; (5)ACD/BCF (pH 5.5): 2.27; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 15.68; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 5; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 6; (12)Index of Refraction: 1.538; (13)Molar Refractivity: 75.35 cm3; (14)Molar Volume: 240.5 cm3; (15)Surface Tension: 45.6 dyne/cm; (16)Density: 1.245 g/cm3; (17)Flash Point: 227.5 °C; (18)Melting point: 108 °C; (19)alpha: 24 °(c=1,EtOH); (20)Enthalpy of Vaporization: 75 kJ/mol; (21)Boiling Point: 452.5 °C at 760 mmHg; (22)Vapour Pressure: 5.61E-09 mmHg at 25 °C.
People can use the following data to convert to the molecule structure.
(1)SMILES: Clc1ccc(cc1)C[C@H](C(=O)O)NC(=O)OC(C)(C)C
(2)InChI: InChI=1/C14H18ClNO4/c1-14(2,3)20-13(19)16-11(12(17)18)8-9-4-6-10(15)7-5-9/h4-7,11H,8H2,1-3H3,(H,16,19)(H,17,18)/t11-/m1/s1
(3)InChIKey: BETBOAZCLSJOBQ-LLVKDONJBN
(4)Std. InChI: InChI=1S/C14H18ClNO4/c1-14(2,3)20-13(19)16-11(12(17)18)8-9-4-6-10(15)7-5-9/h4-7,11H,8H2,1-3H3,(H,16,19)(H,17,18)/t11-/m1/s1
(5)Std. InChIKey: BETBOAZCLSJOBQ-LLVKDONJSA-N