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Fmoc-D-3-Benzothienylalanine

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Name

Fmoc-D-3-Benzothienylalanine

EINECS N/A
CAS No. 177966-61-9 Density 1.356 g/cm3
PSA 103.87000 LogP 5.82660
Solubility N/A Melting Point N/A
Formula C26H21NO4S Boiling Point 690.8 °C at 760 mmHg
Molecular Weight 443.51 Flash Point 371.6 °C
Transport Information N/A Appearance N/A
Safety 22-24/25 Risk Codes N/A
Molecular Structure Molecular Structure of 177966-61-9 (FMOC-D-3-BENZOTHIENYLALANINE) Hazard Symbols IrritantXi
Synonyms

Benzo[b]thiophene-3-propanoicacid, a-[[(9H-fluoren-9-ylmethoxy)carbonyl]amino]-,(R)-;Fmoc-D-3-Benzothienylalanine;

 

Fmoc-D-3-Benzothienylalanine Specification

The IUPAC name of Fmoc-D-3-Benzothienylalanine is (2R)-3-(1-benzothiophen-3-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid. With the CAS registry number 177966-61-9, it is also named as Benzo[b]thiophene-3-propanoicacid, a-[[(9H-fluoren-9-ylmethoxy)carbonyl]amino]-,(R)-. The product's categories are Amino Acids; Phenylalanine Analogs and other Aromatic Alpha Amino Acids; Amino Acid Derivatives; A-amino. Besides, it should be stored at 2-8 °C. In addition, its molecular formula is C26H21NO4S and molecular weight is 443.51. When you are using this chemical, please do not breathe dust. And you should avoid contact with skin and eyes.

The other characteristics of Fmoc-D-3-Benzothienylalanine can be summarized as: (1)ACD/LogP: 7.57; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 5.4; (4)ACD/LogD (pH 7.4): 3.99; (5)ACD/BCF (pH 5.5): 2276.74; (6)ACD/BCF (pH 7.4): 87.16; (7)ACD/KOC (pH 5.5): 2136.72; (8)ACD/KOC (pH 7.4): 81.8; (9)#H bond acceptors: 5; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 7; (12)Polar Surface Area: 84.08 Å2; (13)Index of Refraction: 1.687; (14)Molar Refractivity: 124.62 cm3; (15)Molar Volume: 327 cm3; (16)Polarizability: 49.4×10-24cm3; (17)Surface Tension: 62.9 dyne/cm; (18)Density: 1.356 g/cm3; (19)Flash Point: 371.6 °C; (20)Enthalpy of Vaporization: 106.33 kJ/mol; (21)Boiling Point: 690.8 °C at 760 mmHg; (22)Vapour Pressure: 4.88E-20 mmHg at 25 °C.

People can use the following data to convert to the molecule structure.
(1)SMILES: O=C(O)[C@H](NC(=O)OCC3c1ccccc1c2ccccc23)Cc4c5ccccc5sc4
(2)InChI: InChI=1/C26H21NO4S/c28-25(29)23(13-16-15-32-24-12-6-5-7-17(16)24)27-26(30)31-14-22-20-10-3-1-8-18(20)19-9-2-4-11-21(19)22/h1-12,15,22-23H,13-14H2,(H,27,30)(H,28,29)/t23-/m1/s1
(3)InChIKey: BQIZNDWONIMCGM-HSZRJFAPBX
(4)Std. InChI: InChI=1S/C26H21NO4S/c28-25(29)23(13-16-15-32-24-12-6-5-7-17(16)24)27-26(30)31-14-22-20-10-3-1-8-18(20)19-9-2-4-11-21(19)22/h1-12,15,22-23H,13-14H2,(H,27,30)(H,28,29)/t23-/m1/s1
(5)Std. InChIKey: BQIZNDWONIMCGM-HSZRJFAPSA-N

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