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Fmoc-L-alanine pentafluorophenyl ester

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Name

Fmoc-L-alanine pentafluorophenyl ester

EINECS N/A
CAS No. 86060-86-8 Density 1.426 g/cm3
PSA 64.63000 LogP 5.60560
Solubility N/A Melting Point 181.0 to 185.0 °C
Formula C24H16F5NO4 Boiling Point 574.072 °C at 760 mmHg
Molecular Weight 477.387 Flash Point 300.988 °C
Transport Information N/A Appearance white to yellow powder
Safety 24/25 Risk Codes N/A
Molecular Structure Molecular Structure of 86060-86-8 (FMOC-ALA-OPFP) Hazard Symbols N/A
Synonyms

L-Alanine,N-[(9H-fluoren-9-ylmethoxy)carbonyl]-, pentafluorophenyl ester (9CI);FMOC-L-Alanine pentafluorophenyl ester;N-(9-Fluorenylmethoxycarbonyl)-L-alanine pentafluorophenyl ester;N-(9-Fluorenylmethoxycarbonyl)alanine pentafluorophenyl ester;N-(Fluorenylmethoxycarbonyl)alanine pentafluorophenyl ester;Pentafluorophenyl N-[(9H-fluoren-9-ylmethoxy)carbonyl]-L-alaninate;Fmoc-Ala-OPfp;

Article Data 4

Fmoc-L-alanine pentafluorophenyl ester Specification

The IUPAC name of Fmoc-Ala-OPfp is (2,3,4,5,6-pentafluorophenyl)(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate. With the CAS registry number 86060-86-8, it is also named as Fmoc-L-alanine pentafluorophenyl ester. The product's categories are Amino Acids; Fmoc-Amino Acids and Derivatives; Fmoc-Amino Acid Series. In addition, its molecular formula is C24H16F5NO4 and its molecular weight is 477.38. Besides, it is white to yellow powder which should be stored in refrigerated, closed and dry place at 2-8 °C.

The other characteristics of Fmoc-Ala-OPfp can be summarized as: (1)ACD/LogP: 5.36; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 6; (4)ACD/LogD (pH 7.4): 6; (5)ACD/BCF (pH 5.5): 34482; (6)ACD/BCF (pH 7.4): 34441; (7)ACD/KOC (pH 5.5): 61601; (8)ACD/KOC (pH 7.4): 61529; (9)H bond acceptors: 5; (10)H bond donors: 1; (11)Freely Rotating Bonds: 7; (12)Polar Surface Area: 64.63 Å2; (13)Index of Refraction: 1.562; (14)Molar Refractivity: 108.597 cm3; (15)Molar Volume: 334.661 cm3; (16)Polarizability: 43.051×10-24cm3; (17)Surface Tension: 46.307 dyne/cm; (18)Density: 1.426 g/cm3; (19)Flash Point: 300.988 °C; (20)Enthalpy of Vaporization: 86.017 kJ/mol; (21)Boiling Point: 574.072 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25 °C.

People can use the following data to convert to the molecule structure.
(1)SMILES:Fc4c(F)c(F)c(F)c(F)c4OC(=O)[C@@H](NC(=O)OCC3c1ccccc1c2c3cccc2)C
(2)InChI:InChI=1/C24H16F5NO4/c1-11(23(31)34-22-20(28)18(26)17(25)19(27)21(22)29)30-24(32)33-10-16-14-8-4-2-6-12(14)13-7-3-5-9-15(13)16/h2-9,11,16H,10H2,1H3,(H,30,32)/t11-/m0/s1
(3)InChIKey:CJXZXBGKOSXBFR-NSHDSACABE
(4)Std. InChI:InChI=1S/C24H16F5NO4/c1-11(23(31)34-22-20(28)18(26)17(25)19(27)21(22)29)30-24(32)33-10-16-14-8-4-2-6-12(14)13-7-3-5-9-15(13)16/h2-9,11,16H,10H2,1H3,(H,30,32)/t11-/m0/s1
(5)Std. InChIKey:CJXZXBGKOSXBFR-NSHDSACASA-N

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