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CAS No.: | 500770-86-5 |
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Name: | (R)-Boc-2-methyl-beta-phe-OH |
Molecular Structure: | |
Formula: | C15H21NO4 |
Molecular Weight: | 279.334 |
Synonyms: | Boc-R-3-Amino-3-(2-methyl-phenyl)-propionic acid; |
Density: | 1.138 g/cm3 |
Boiling Point: | 439.4 °C at 760 mmHg |
Flash Point: | 219.5 °C |
PSA: | 75.63000 |
LogP: | 3.42640 |
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The (R)-Boc-2-methyl-beta-phe-OH, with the CAS registry number 500770-86-5, is also known as Boc-R-3-Amino-3-(2-methyl-phenyl)-propionic acid. This chemical's molecular formula is C15H21NO4 and molecular weight is 279.334. What's more, its systematic name is called 3-[(Tert-butoxycarbonyl)amino]-3-(2-methylphenyl)propanoic acid.
Physical properties about (R)-Boc-2-methyl-beta-phe-OH are: (1)ACD/LogP: 3.18; (2)#of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.87; (4)ACD/LogD (pH 7.4): 0.1; (5)ACD/BCF (pH 5.5): 7.59; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 63.29; (8)ACD/KOC (pH 7.4): 1.06; (9)#H bond acceptors: 5; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 6; (12)Polar Surface Area: 55.84Å2; (13)Index of Refraction: 1.526; (14)Molar Refractivity: 75.32 cm3; (15)Molar Volume: 245.2 cm3; (16)Surface Tension: 43 dyne/cm; (17)Density: 1.138 g/cm3; (18)Flash Point: 219.5 °C; (19)Enthalpy of Vaporization: 73.39 kJ/mol; (20)Boiling Point: 439.4 °C at 760 mmHg; (21)Vapour Pressure: 1.7E-08 mmHg at 25 °C.
You can still convert the following datas into molecular structure:
(1) SMILES: O=C(OC(C)(C)C)NC(c1ccccc1C)CC(=O)O
(2) InChI: InChI=1/C15H21NO4/c1-10-7-5-6-8-11(10)12(9-13(17)18)16-14(19)20-15(2,3)4/h5-8,12H,9H2,1-4H3,(H,16,19)(H,17,18)
(3) InChIKey: WWDMSBGBNGEQDH-UHFFFAOYAT