Basic Information | Post buying leads | Suppliers |
Name |
Fmoc-(S)-3-Amino-4-(3-trifluoromethyl-phenyl)-butyric acid |
EINECS | N/A |
CAS No. | 270065-78-6 | Density | 1.328 g/cm3 |
PSA | 75.63000 | LogP | 6.02080 |
Solubility | N/A | Melting Point |
N/A |
Formula | C26H22F3NO4 | Boiling Point | 625 °C at 760 mmHg |
Molecular Weight | 469.46 | Flash Point | 331.8 °C |
Transport Information | N/A | Appearance | N/A |
Safety | 22-24/25 | Risk Codes | N/A |
Molecular Structure | Hazard Symbols | N/A | |
Synonyms |
(S)-3-(Fmoc-amino)-4-[3-(trifluoromethyl)phenyl]butyric acid;Benzenebutanoic acid, beta-[[(9H-fluoren-9-ylmethoxy)carbonyl]amino]-3-(trifluoromethyl)-,(betaS)-;(S)-Fmoc-3-(trifluoromethyl)-β-Homophe-OH;Fmoc-3-(trifluoromethyl)-L-β-homophenylalanine; |
The Fmoc-(S)-3-Amino-4-(3-trifluoromethyl-phenyl)-butyric acid, with the CAS registry number 270065-78-6, is also known as (S)-Fmoc-3-(trifluoromethyl)-β-Homophe-OH. It belongs to the product categories of 3-Amino-4-phenylbutanoic Acid Analogs; B-Amino. This chemical's molecular formula is C26H22F3NO4 and molecular weight is 469.45. What's more, its systematic name is (3S)-3-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-4-[3-(trifluoromethyl)phenyl]butanoic acid. It is irritant. Its storage temperature is 2 - 8°C. You should not breathe dust. When using it, you should avoid contacting with skin and eyes.
Physical properties of Fmoc-(S)-3-Amino-4-(3-trifluoromethyl-phenyl)-butyric acid are: (1)ACD/LogP: 6.19; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 4.9; (4)ACD/LogD (pH 7.4): 3.13; (5)ACD/BCF (pH 5.5): 1541.91; (6)ACD/BCF (pH 7.4): 25.71; (7)ACD/KOC (pH 5.5): 2864.56; (8)ACD/KOC (pH 7.4): 47.77; (9)#H bond acceptors: 5; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 8; (12)Polar Surface Area: 55.84 Å2; (13)Index of Refraction: 1.582; (14)Molar Refractivity: 118.01 cm3; (15)Molar Volume: 353.4 cm3; (16)Surface Tension: 48.1 dyne/cm; (17)Density: 1.328 g/cm3; (18)Flash Point: 331.8 °C; (19)Enthalpy of Vaporization: 97.28 kJ/mol; (20)Boiling Point: 625 °C at 760 mmHg; (21)Vapour Pressure: 1.74E-16 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: FC(F)(F)c1cccc(c1)C[C@H](NC(=O)OCC4c2ccccc2c3c4cccc3)CC(=O)O
(2)InChI: InChI=1S/C26H22F3NO4/c27-26(28,29)17-7-5-6-16(12-17)13-18(14-24(31)32)30-25(33)34-15-23-21-10-3-1-8-19(21)20-9-2-4-11-22(20)23/h1-12,18,23H,13-15H2,(H,30,33)(H,31,32)/t18-/m0/s1
(3)InChIKey: SHSVTUCIAQWRSI-SFHVURJKSA-N