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| CAS No.: | 282524-86-1 |
|---|---|
| Name: | (R,S)-Boc-3-amino-3-(4-bromophenyl)-propionic acid |
| Article Data: | 2 |
| Molecular Structure: | |
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| Formula: | C14H18BrNO4 |
| Molecular Weight: | 344.205 |
| Synonyms: | 3-(4-Bromophenyl)-3-[(tert-butoxycarbonyl)amino]propanoic acid;3-(4-Bromo-phenyl)-3-tert-butoxycarbonylamino-propionic acid; |
| Density: | 1.403 g/cm3 |
| Melting Point: | 195-196° |
| Boiling Point: | 479.1 °C at 760 mmHg |
| Flash Point: | 243.6 °C |
| PSA: | 75.63000 |
| LogP: | 3.88050 |
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- Total:24 Page 1 of 1 1
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Specification
The Benzenepropanoic acid, 4-bromo-β-[[(1,1-dimethylethoxy)carbonyl]amino]-, with the CAS registry number 282524-86-1, is also known as 3-(4-Bromo-phenyl)-3-tert-butoxycarbonylamino-propionic acid. This chemical's molecular formula is C14H18BrNO4 and molecular weight is 344.20. What's more, its systematic name is 3-(4-bromophenyl)-3-[(tert-butoxycarbonyl)amino]propanoic acid.
Physical properties of Benzenepropanoic acid, 4-bromo-β-[[(1,1-dimethylethoxy)carbonyl]amino]- are: (1)ACD/LogP: 3.49; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.1; (4)ACD/LogD (pH 7.4): 0.34; (5)ACD/BCF (pH 5.5): 10.71; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 76.46; (8)ACD/KOC (pH 7.4): 1.33; (9)#H bond acceptors: 5; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 6; (12)Polar Surface Area: 55.84 Å2; (13)Index of Refraction: 1.55; (14)Molar Refractivity: 78.19 cm3; (15)Molar Volume: 245.1 cm3; (16)Polarizability: 30.99×10-24cm3; (17)Surface Tension: 46.7 dyne/cm; (18)Density: 1.403 g/cm3; (19)Flash Point: 243.6 °C; (20)Enthalpy of Vaporization: 78.31 kJ/mol; (21)Boiling Point: 479.1 °C at 760 mmHg; (22)Vapour Pressure: 5.45E-10 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: Brc1ccc(cc1)C(NC(=O)OC(C)(C)C)CC(=O)O
(2)Std. InChI: InChI=1S/C14H18BrNO4/c1-14(2,3)20-13(19)16-11(8-12(17)18)9-4-6-10(15)7-5-9/h4-7,11H,8H2,1-3H3,(H,16,19)(H,17,18)
(3)Std. InChIKey: ZAMLGGRVTAXBHI-UHFFFAOYSA-N