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CAS No.: | 177966-61-9 |
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Name: | FMOC-D-3-BENZOTHIENYLALANINE |
Molecular Structure: | |
Formula: | C26H21NO4S |
Molecular Weight: | 443.51 |
Synonyms: | Benzo[b]thiophene-3-propanoicacid, a-[[(9H-fluoren-9-ylmethoxy)carbonyl]amino]-,(R)-;Fmoc-D-3-Benzothienylalanine; |
Density: | 1.356 g/cm3 |
Boiling Point: | 690.8 °C at 760 mmHg |
Flash Point: | 371.6 °C |
Hazard Symbols: | Xi |
Safety: | 22-24/25 |
PSA: | 103.87000 |
LogP: | 5.82660 |
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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