CAS No.238742-88-6,FMOC-D-4-Trifluoromethylphe Suppliers

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Basic Information

Molecular Structure:
CAS No.:	238742-88-6
Name:	FMOC-D-4-Trifluoromethylphe

Formula:	C₂₅H₂₀F₃NO₄
Molecular Weight:	455.43
Synonyms:	Fmoc-D-4-Trifluoromethylphe;Fmoc-D-Phe(4-CF3)-OH;Fmoc-D-Phe(4-trifluoromethyl)-OH;Fluorenylmethoxycarbonyl-D-3-trifluoromethylphenylalanine;
Density:	1.351g/cm3
Melting Point:	136-142 °C
Boiling Point:	619 °C at 760 mmHg
Flash Point:	328.2 °C
Hazard Symbols:	Xi
PSA:	75.63000
LogP:	5.63070

Synthetic route

: 238742-88-6
Fmoc-DPhe(pCF3)-OH

: 108-24-7
acetic anhydride

: 109425-51-6
Fmoc-His(Trt)-OH

: 143824-78-6
3-[(S)-2-carboxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)ethyl]indole-1-carboxylic acid tert-butyl ester

Fmoc-Arg(ω-protected)-OH: Fmoc-Arg(ω-protected)-OH

: 1051488-76-6
Ac-His-DPhe(pCF3)-Arg-Trp-NH2

Conditions

Conditions	Yield
Stage #1: 3-[(S)-2-carboxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)ethyl]indole-1-carboxylic acid tert-butyl ester With polyethylene glycol polyamide resin; benzotriazol-1-ol; O-(1H-benzotriazol-1-yl)-N,N,N',N'-tetramethyluronium hexafluorophosphate; N-ethyl-N,N-diisopropylamine In N,N-dimethyl-formamide for 2h; Automated synthesizer; solid phase reaction; Stage #2: With piperidine In N,N-dimethyl-formamide for 0.3h; Automated synthesizer; solid phase reaction; Stage #3: Fmoc-DPhe(pCF3)-OH; acetic anhydride; Fmoc-His(Trt)-OH; Fmoc-Arg(ω-protected)-OH Further stages;

Yield

Stage #1: 3-[(S)-2-carboxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)ethyl]indole-1-carboxylic acid tert-butyl ester With polyethylene glycol polyamide resin; benzotriazol-1-ol; O-(1H-benzotriazol-1-yl)-N,N,N',N'-tetramethyluronium hexafluorophosphate; N-ethyl-N,N-diisopropylamine In N,N-dimethyl-formamide for 2h; Automated synthesizer; solid phase reaction;
Stage #2: With piperidine In N,N-dimethyl-formamide for 0.3h; Automated synthesizer; solid phase reaction;
Stage #3: Fmoc-DPhe(pCF3)-OH; acetic anhydride; Fmoc-His(Trt)-OH; Fmoc-Arg(ω-protected)-OH Further stages;

...Expand

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Specification

The D-Phenylalanine,N-[(9H-fluoren-9-ylmethoxy)carbonyl]-4-(trifluoromethyl)-, with CAS registry number 238742-88-6, belongs to the following product categories: (1)Amino Acids; (2)Phenylalanine analogs and other aromatic alpha amino acids; (3)Amino Acid Derivatives; (4)A-amino. It has the systematic name of N-[(9H-fluoren-9-ylmethoxy)carbonyl]-4-(trifluoromethyl)-L-phenylalanine. This chemical should be stored at the temperature of 2-8°C.

Physical properties of D-Phenylalanine,N-[(9H-fluoren-9-ylmethoxy)carbonyl]-4-(trifluoromethyl)-: (1)ACD/LogP: 5.98; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 3.73; (4)ACD/LogD (pH 7.4): 2.37; (5)ACD/BCF (pH 5.5): 116.5; (6)ACD/BCF (pH 7.4): 5.08; (7)ACD/KOC (pH 5.5): 241.09; (8)ACD/KOC (pH 7.4): 10.52; (9)#H bond acceptors: 5; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 7; (12)Polar Surface Area: 55.84 Å²; (13)Index of Refraction: 1.587; (14)Molar Refractivity: 113.38 cm³; (15)Molar Volume: 336.9 cm³; (16)Polarizability: 44.94×10^-24cm³; (17)Surface Tension: 49 dyne/cm; (18)Enthalpy of Vaporization: 96.47 kJ/mol; (19)Vapour Pressure: 3.49E-16 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: FC(F)(F)c1ccc(cc1)C[C@@H](C(=O)O)NC(=O)OCC4c2ccccc2c3c4cccc3
(2)InChI: InChI=1/C25H20F3NO4/c26-25(27,28)16-11-9-15(10-12-16)13-22(23(30)31)29-24(32)33-14-21-19-7-3-1-5-17(19)18-6-2-4-8-20(18)21/h1-12,21-22H,13-14H2,(H,29,32)(H,30,31)/t22-/m0/s1
(3)InChIKey: YMEGJWTUWMVZPD-QFIPXVFZBG
(4)Std. InChI: InChI=1S/C25H20F3NO4/c26-25(27,28)16-11-9-15(10-12-16)13-22(23(30)31)29-24(32)33-14-21-19-7-3-1-5-17(19)18-6-2-4-8-20(18)21/h1-12,21-22H,13-14H2,(H,29,32)(H,30,31)/t22-/m0/s1
(5)Std. InChIKey: YMEGJWTUWMVZPD-QFIPXVFZSA-N