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Fmoc-L-aspartic acid 4-benzyl ester

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Name

Fmoc-L-aspartic acid 4-benzyl ester

EINECS N/A
CAS No. 86060-84-6 Density 1.31 g/cm3
PSA 101.93000 LogP 4.50270
Solubility N/A Melting Point 120-130 °C
Formula C26H23NO6 Boiling Point 120-130 °C
Molecular Weight 445.472 Flash Point 369.4 °C
Transport Information N/A Appearance white to light yellow crystal powder
Safety 22-24/25 Risk Codes N/A
Molecular Structure Molecular Structure of 86060-84-6 (Fmoc-L-aspartic acid 4-benzyl ester) Hazard Symbols N/A
Synonyms

Fmoc-Asp(OBn)-OH;Fmoc-Asp(Obzl)-OH;

Article Data 4

Fmoc-L-aspartic acid 4-benzyl ester Specification

The L-Asparticacid, N-[(9H-fluoren-9-ylmethoxy)carbonyl]-, 4-(phenylmethyl) ester, with the CAS registry number 86060-84-6, is also known as Fmoc-Asp(OBzl)-OH. It belongs to the product categories of Amino Acids; Aspartic Acid [Asp, D]. This chemical's molecular formula is C26H23NO6 and molecular weight is 445.46. What's more, its IUPAC name is (3R)-3-(9H-Fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-phenylmethoxybutanoic acid and systematic name is called (2S)-4-(Benzyloxy)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-4-oxobutanoic acid. It is white to light yellow crystal powder.

Physical properties about L-Asparticacid, N-[(9H-fluoren-9-ylmethoxy)carbonyl]-, 4-(phenylmethyl) ester are: (1)ACD/LogP: 5.69; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 3.35; (4)ACD/LogD (pH 7.4): 2.06; (5)ACD/BCF (pH 5.5): 57.45; (6)ACD/BCF (pH 7.4): 2.9; (7)ACD/KOC (pH 5.5): 137.42 ; (8)ACD/KOC (pH 7.4): 6.92; (9)#H bond acceptors: 7; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 10; (12)Polar Surface Area: 101.93 Å2; (13)Index of Refraction: 1.62; (14)Molar Refractivity: 119.44 cm3; (15)Molar Volume: 339.9 cm3; (16)Surface Tension: 58.1 dyne/cm; (17) Density: 1.31 g/cm3; (18)Flash Point: 369.4 °C; (19)Enthalpy of Vaporization: 105.82 kJ/mol; (20)Boiling Point: 687.2 °C at 760 mmHg; (21)Vapour Pressure: 7.91E-20 mmHg at 25 °C; (22)Melting Point: 120-130 °C.

When you are dealing with this chemical, you should be very careful. The gas of this chemical can not be breathed. In addition, you should avoid contacting with skin and eyes.

You can still convert the following datas into molecular structure:
(1) SMILES: OC(=O)[C@H](CC(=O)OCc1ccccc1)NC(=O)OCC4c2ccccc2c3ccccc34
(2) InChI: InChI=1/C26H23NO6/c28-24(32-15-17-8-2-1-3-9-17)14-23(25(29)30)27-26(31)33-16-22-20-12-6-4-10-18(20)19-11-5-7-13-21(19)22/h1-13,22-23H,14-16H2,(H,27,31)(H,29,30)/t23-/m0/s1
(3) InChIKey: OQGAELAJEGGNKG-QHCPKHFHBE

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