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Home> Hot Product Listed D   > D-Tyrosine,3,5-dibromo-N-[(1,1-dimethylethoxy)carbonyl]-
13190-97-1 structure

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

Iupac Name:(2E,6E,10E,14E,18E,22E,26E,30E)-3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-2,6,10,14,18,22,26,30,34-nonaen-1-ol
CAS No.:13190-97-1
Molecular Weight:631.07
Molecular Formula:C5H4D5NO4 (isomer)
Names and Identifiers
Synonyms

(2r)-2-[(tert-butoxycarbonyl)amino]-3-(3,5-dibromo-4-hydroxyphenyl)propanoic acid (r)-2-((tert-butoxycarbonyl)amino)-3-(3,5-dibromo-4-hydroxyphenyl)propanoic acid (R)-2-(tert-butoxycarbonylamino)-3-(3,5-dibromo-4-hydroxyphenyl)propanoic acid (r)-2-tert-butoxycarbonylamino-3-(3,5-dibromo-4-hydroxy-phenyl)-propionic acid 3,5-dibromo-n-(tert-butoxycarbonyl)-d-tyrosine 3,5-Dibromo-N-[(1,1-dimethylethoxy)carbonyl]-D-tyrosine 6238AH 692b751 AK326161 AKOS027327577 AM82352 BG01146847 boc-3,5-dibromo-d-tyr-oh boc-3,5-dibromo-d-tyrosine Boc-3,5-dibromo-D-tyrosine99% boc-d-tyr(3,5-br2)-oh Boc-D-Tyr(3,5-Br2)-OH] Boc-3,5-DibroMo-D-tyrosine CTK8E5709 DTXSID80679410 FIKNCGRWSBGBKP-SNVBAGLBSA-N K-5972 KB-48186 mfcd00798623 n-[(1,1-dimethylethoxy)-carbonyl]-3,5-dibromo-d-tyrosine N-ALPHA-T-BUTOXYCARBONYL-3,5-DIBROMO-D-TYROSINE RT-011686 SCHEMBL3956664 ZINC2569781

Inchi
InChI=1S/C45H74O/c1-37(2)19-11-20-38(3)21-12-22-39(4)23-13-24-40(5)25-14-26-41(6)27-15-28-42(7)29-16-30-43(8)31-17-32-44(9)33-18-34-45(10)35-36-46/h19,21,23,25,27,29,31,33,35,46H,11-18,20,22,24,26,28,30,32,34,36H2,1-10H3/b38-21+,39-23+,40-25+,41-27+,42-29+,43-31+,44-33+,45-35+
InChkey
AFPLNGZPBSKHHQ-MEGGAXOGSA-N
Canonical Smiles
CC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCO)C)C)C)C)C)C)C)C)C
Isomers Smiles
CC(=CCC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CO)
/C)/C)/C)/C)/C)/C)/C)/C)C
Properties
Density
1.258
Melting Point
33°C
Boiling Point
268-270 °C(lit.)
Vapour
9.21E-22mmHg at 25°C
Refractive Index
1.5038 (24 C)
HS Code
29052900
Storage temp
-15°C
Safety and Handling
Safety Statements
24/25
Specification

The D-Tyrosine,3,5-dibromo-N-[(1,1-dimethylethoxy)carbonyl]-, with CAS registry number 204692-75-1, has the systematic name of (2R)-2-(tert-butoxycarbonylamino)-3-(3,5-dibromo-4-hydroxy-phenyl)propanoic acid. Besides this, it is also called Boc-d-tyr(3,5-br2)-oh. This chemical should be stored at the temperature of -15°C.

Physical properties of D-Tyrosine,3,5-dibromo-N-[(1,1-dimethylethoxy)carbonyl]-: (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)Enthalpy of Vaporization: 82.977 kJ/mol; (17)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)InChI: InChI=1/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-/m1/s1
(3)InChIKey: FIKNCGRWSBGBKP-SNVBAGLBBD
(4)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-/m1/s1
(5)Std. InChIKey: FIKNCGRWSBGBKP-SNVBAGLBSA-N

Reach Info
MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

no data available

2.2 GHS label elements, including precautionary statements

Pictogram(s) no data available
Signal word

no data available

Hazard statement(s)

no data available

Precautionary statement(s)
Prevention

no data available

Response

no data available

Storage

no data available

Disposal

no data available

2.3 Other hazards which do not result in classification

no data available

Computational chemical data
  • Molecular Weight:631.07g/mol
  • Molecular Formula:C5H4D5NO4
  • Compound Is Canonicalized:True
  • Exact Mass:630.574
  • Monoisotopic Mass:630.574
  • Complexity:1100
  • Rotatable Bond Count:25
  • Hydrogen Bond Donor Count:1
  • Hydrogen Bond Acceptor Count:1
  • Topological Polar Surface Area:20.2A^2
  • Heavy Atom Count:46
  • Defined Atom Stereocenter Count:0
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:8
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
  • CACTVS Substructure Key Fingerprint: AAADcfB8IAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAADACggAICAAAAAgCA AiBCAAAAAAAgAAAACAAAAAgAFAIAAQAAEAAAgAAIEAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA AA==
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