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Name |
2-Thiophenepropanoicacid, 5-bromo-a-[[(9H-fluoren-9-ylmethoxy)carbonyl]amino]-,(aR)- |
EINECS | N/A |
CAS No. | 220497-83-6 | Density | 1.528 g/cm3 |
PSA | 103.87000 | LogP | 5.43590 |
Solubility | N/A | Melting Point |
158.1 °C |
Formula | C22H18BrNO4S | Boiling Point | 657.9 °C at 760 mmHg |
Molecular Weight | 472.359 | Flash Point | 351.7 °C |
Transport Information | N/A | Appearance | white to off-white crystalline powder |
Safety | 24/25 | Risk Codes | N/A |
Molecular Structure | Hazard Symbols | N/A | |
Synonyms |
N-(9-Fluorenylmethoxycarbonyl)-5-bromo-2-thienyl-D-alanine; |
Article Data | 1 |
The 2-Thiophenepropanoicacid, 5-bromo-a-[[(9H-fluoren-9-ylmethoxy)carbonyl]amino]-, (aR)-, with the CAS registry number of 220497-83-6, is also known as N-(9-Fluorenylmethoxycarbonyl)-5-bromo-2-thienyl-D-alanine. It belongs to the product categories of Phenylalanine Analogs and other Aromatic alpha Amino Acids. This chemical's molecular formula is C22H18BrNO4S and molecular weight is 472.35. What's more, its systematic name is 3-(5-Bromothiophen-2-yl)-N-[(9H-fluoren-9-ylmethoxy)carbonyl]-D-alanine. In addition, it must be stored in airtight containers and placed in a dry, cool place. When you are using this chemical, please be cautious to avoid contact with skin and eyes.
Physical properties about 2-Thiophenepropanoicacid, 5-bromo-a-[[(9H-fluoren-9-ylmethoxy)carbonyl]amino]-, (aR)- are: (1)ACD/LogP: 5.94; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 3.64; (4)ACD/LogD (pH 7.4): 2.32; (5)ACD/BCF (pH 5.5): 96.74; (6)ACD/BCF (pH 7.4): 4.58; (7)ACD/KOC (pH 5.5): 204.43; (8)ACD/KOC (pH 7.4): 9.67; (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: 1.662; (14)Molar Refractivity: 114.47 cm3; (15)Molar Volume: 309 cm3; (16)Polarizability: 45.38×10-24 cm3; (17)Surface Tension: 62.1 dyne/cm; (18)Density: 1.528 g/cm3; (19)Flash Point: 351.7 °C; (20)Enthalpy of Vaporization: 101.77 kJ/mol; (21)Boiling Point: 657.9 °C at 760 mmHg; (22)Vapour Pressure: 3.31E-18 mmHg at 25 °C.
You can still convert the following data into molecular structure:
(1) SMILES: Brc1sc(cc1)C[C@@H](NC(=O)OCC4c2ccccc2c3ccccc34)C(=O)O
(2) InChI: InChI=1/C22H18BrNO4S/c23-20-10-9-13(29-20)11-19(21(25)26)24-22(27)28-12-18-16-7-3-1-5-14(16)15-6-2-4-8-17(15)18/h1-10,18-19H,11-12H2,(H,24,27)(H,25,26)/t19-/m1/s1
(3) InChIKey: ABNLVFDGUSJGFG-LJQANCHMBM