CAS No.143688-83-9,Fmoc-D-Ile-OH Suppliers,MSDS download

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Basic Information

Molecular Structure:
CAS No.:	143688-83-9
Name:	Fmoc-D-Ile-OH

Formula:	C₂₁H₂₃NO₄
Molecular Weight:	353.41
Synonyms:	D-Isoleucine,N-[(9H-fluoren-9-ylmethoxy)carbonyl]-;N-(9-Fluorenylmethoxycarbonyl)-D-isoleucine;Fmoc-D-Ile-OH;
EINECS:	1308068-626-2
Density:	1.207 g/cm³
Melting Point:	143-145 °C
Boiling Point:	559.8 °C at 760 mmHg
Flash Point:	292.4 °C
Appearance:	White powder
Hazard Symbols:	Xi
Risk Codes:	R36/37/38
PSA:	75.63000
LogP:	4.41530

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Specification

The Fmoc-D-Ile-OH is an organic compound with the formula C₂₁H₂₃NO₄. The systematic name of this chemical is N-[(9H-fluoren-9-ylmethoxy)carbonyl]-L-isoleucine. With the CAS registry number 143688-83-9, it is also named as L-Isoleucine, N-[(9H-fluoren-9-ylmethoxy)carbonyl]-. The product's categories are Fluorenes, Flurenones; Amino Acid Derivatives; Isoleucine [Ile, I]; Fmoc-Amino Acid Series.

Physical properties about Fmoc-D-Ile-OH are: (1)ACD/LogP: 4.95; (2)ACD/LogD (pH 5.5): 2.99; (3)ACD/LogD (pH 7.4): 1.45; (4)ACD/BCF (pH 5.5): 37.61; (5)ACD/BCF (pH 7.4): 1.08; (6)ACD/KOC (pH 5.5): 129.54; (7)ACD/KOC (pH 7.4): 3.72; (8)#H bond acceptors: 5; (9)#H bond donors: 2; (10)#Freely Rotating Bonds: 7; (11)Polar Surface Area: 55.84 Å²; (12)Index of Refraction: 1.582; (13)Molar Refractivity: 97.77 cm³; (14)Molar Volume: 292.6 cm³; (15)Polarizability: 38.75×10^-24cm³; (16)Surface Tension: 50.1 dyne/cm; (17)Density: 1.207 g/cm³; (18)Flash Point: 292.4 °C; (19)Enthalpy of Vaporization: 88.62 kJ/mol; (20)Boiling Point: 559.8 °C at 760 mmHg; (21)Vapour Pressure: 2.28E-13 mmHg at 25°C.

Preparation: this chemical can be prepared by N-(9-Fluorenylmethoxycarbonyl)-D-alloisoleucine methyl ester. This reaction will need reagent HCl, H₂O and solvent dioxane. The reaction time is 2 days with reaction temperature of 100 °C. The yield is about 90%.

Uses of Fmoc-D-Ile-OH: it can be used to produce Fmoc-(2R,3S)-alloisoleucine chloride. It will need reagent SOCl₂, DMF and solvent CH₂Cl₂ with reaction time of 1.5 hours.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(O)[C@@H](NC(=O)OCC3c1ccccc1c2c3cccc2)[C@@H](C)CC
(2)InChI: InChI=1/C21H23NO4/c1-3-13(2)19(20(23)24)22-21(25)26-12-18-16-10-6-4-8-14(16)15-9-5-7-11-17(15)18/h4-11,13,18-19H,3,12H2,1-2H3,(H,22,25)(H,23,24)/t13-,19-/m0/s1
(3)InChIKey: QXVFEIPAZSXRGM-DJJJIMSYBN
(4)Std. InChI: InChI=1S/C21H23NO4/c1-3-13(2)19(20(23)24)22-21(25)26-12-18-16-10-6-4-8-14(16)15-9-5-7-11-17(15)18/h4-11,13,18-19H,3,12H2,1-2H3,(H,22,25)(H,23,24)/t13-,19-/m0/s1
(5)Std. InChIKey: QXVFEIPAZSXRGM-DJJJIMSYSA-N