L-Tyrosine,3,5-dibromo-N-[(1,1-dimethylethoxy)carbonyl]- supplier

Name
BOC-TYR(3,5-BR2)-OH
EINECS
CAS No. 58960-71-7
Article Data2
CAS DataBase
Density 1.692 g/cm³
Solubility
Melting Point
Formula C₁₄H₁₇Br₂NO₅
Boiling Point 516.118 °C at 760 mmHg
Molecular Weight 439.101
Flash Point 265.939 °C
Transport Information
Appearance
Safety
Risk Codes
Molecular Structure
Hazard Symbols
Synonyms Boc-3,5-dibromo-L-tyrosine;N-Alpha-T-Butoxycarbonyl-L-(3,5-dibromo)tyrosine;
PSA 95.86000
LogP 3.82850

L-Tyrosine,3,5-dibromo-N-[(1,1-dimethylethoxy)carbonyl]- Specification

The L-Tyrosine,3,5-dibromo-N-[(1,1-dimethylethoxy)carbonyl]-, with the CAS registry number 58960-71-7, is also known as Boc-3,5-dibromo-L-tyrosine. This chemical's molecular formula is C₁₄H₁₇Br₂NO₅ and molecular weight is 439.10. What's more, its IUPAC name is (2S)-3-(3,5-dibromo-4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.

Physical properties of L-Tyrosine,3,5-dibromo-N-[(1,1-dimethylethoxy)carbonyl]- are: (1)ACD/LogP: 2.61; (2)# of Rule of 5 Violations: 0; (3)ACD/BCF (pH 5.5): 1; (4)ACD/BCF (pH 7.4): 1; (5)ACD/KOC (pH 5.5): 1.415; (6)ACD/KOC (pH 7.4): 1; (7)#H bond acceptors: 6; (8)#H bond donors: 3; (9)#Freely Rotating Bonds: 7; (10)Polar Surface Area: 95.86 Å²; (11)Index of Refraction: 1.591; (12)Molar Refractivity: 87.72 cm³; (13)Molar Volume: 259.439 cm³; (14)Polarizability: 34.775×10^-24cm³; (15)Surface Tension: 54.696 dyne/cm; (16)Density: 1.692 g/cm³; (17)Flash Point: 265.939 °C; (18)Enthalpy of Vaporization: 82.977 kJ/mol; (19)Boiling Point: 516.118 °C at 760 mmHg; (20)Vapour Pressure: 0 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: CC(C)(C)OC(=O)N[C@@H](Cc1cc(c(c(c1)Br)O)Br)C(=O)O
(2)Std. InChI: InChI=1S/C14H17Br2NO5/c1-14(2,3)22-13(21)17-10(12(19)20)6-7-4-8(15)11(18)9(16)5-7/h4-5,10,18H,6H2,1-3H3,(H,17,21)(H,19,20)/t10-/m0/s1
(3)Std. InChIKey: FIKNCGRWSBGBKP-JTQLQIEISA-N

Product Name

BOC-TYR(3,5-BR2)-OH

L-Tyrosine,3,5-dibromo-N-[(1,1-dimethylethoxy)carbonyl]- Specification

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