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[ CAS No. 540-37-4 ] {[proInfo.proName]}

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Chemical Structure| 540-37-4
Chemical Structure| 540-37-4
Structure of 540-37-4 * Storage: {[proInfo.prStorage]}

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Product Citations

Product Citations      Expand+

Jacob Silzel ; Chengwei Chen ; Colomba Sanchez-Marsetti , et al. DOI:

Abstract: Cysteine is the most reactive naturally occurring amino acid due to the presence of a free thiol, presenting a tantalizing handle for covalent modification of peptides/proteins. Although many mass spectrometry experiments could benefit from site-specific modification of Cys, the utility of direct arylation has not been thoroughly explored. Recently, Spokoyny and coworkers reported a Au(III) organometallic reagent that robustly arylates Cys and tolerates a wide variety of solvents and conditions. Given the chromophoric nature of aryl groups and the known susceptibility of carbon-sulfur bonds to photodissociation, we set out to identify an aryl group that could efficiently cleave Cys carbon-sulfur bonds at 266 nm. A streamlined workflow was developed to facilitate rapid examination of a large number of aryls with minimal sample using a simple test peptide, RAAACGVLK. We were able to identify several aryl groups that yield abundant homolytic photodissociation of the adjacent Cys carbon-sulfur bonds with short activation times (<10 ms). In addition, we characterized the radical products created by photodissociation by subjecting the product ions to further collisional activation. Finally, we tested Cys arylation with human hemoglobin, identified reaction conditions that facilitate efficient modification of intact proteins, and evaluated the photochemistry and activation of these large radical ions.

Keywords: Fragmentation ; photodissociation ; radical-directed dissociation ; cysteine modification

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Jang, Mingyeong ; Lim, Taeho ; Park, Byoung Yong , et al. DOI: PubMed ID:

Abstract: In this study, we developed a metal-free and highly chemoselective method for the reduction of aromatic nitro compounds. This reduction was performed using tetrahydroxydiboron [B2(OH)4] as the reductant and 4,4'-bipyridine as the organocatalyst and could be completed within 5 min at room temperature. Under optimal conditions, nitroarenes with sensitive functional groups, such as vinyl, ethynyl, carbonyl, and halogen, were converted into the corresponding anilines with excellent selectivity while avoiding the undesirable reduction of the sensitive functional groups.

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Product Details of [ 540-37-4 ]

CAS No. :540-37-4 MDL No. :MFCD00007848
Formula : C6H6IN Boiling Point : -
Linear Structure Formula :I(C6H4NH2) InChI Key :VLVCDUSVTXIWGW-UHFFFAOYSA-N
M.W : 219.02 Pubchem ID :10893
Synonyms :

Calculated chemistry of [ 540-37-4 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 8
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 0.0
Num. H-bond donors : 1.0
Molar Refractivity : 43.56
TPSA : 26.02 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.97 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.59
Log Po/w (XLOGP3) : 2.34
Log Po/w (WLOGP) : 1.88
Log Po/w (MLOGP) : 2.41
Log Po/w (SILICOS-IT) : 2.15
Consensus Log Po/w : 2.07

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -3.23
Solubility : 0.13 mg/ml ; 0.000593 mol/l
Class : Soluble
Log S (Ali) : -2.53
Solubility : 0.653 mg/ml ; 0.00298 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.0
Solubility : 0.222 mg/ml ; 0.00101 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.71

Safety of [ 540-37-4 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 540-37-4 ]

* All experimental methods are cited from the reference, please refer to the original source for details. We do not guarantee the accuracy of the content in the reference.

  • Upstream synthesis route of [ 540-37-4 ]
  • Downstream synthetic route of [ 540-37-4 ]

[ 540-37-4 ] Synthesis Path-Upstream   1~5

  • 1
  • [ 333-20-0 ]
  • [ 540-37-4 ]
  • [ 16582-58-4 ]
YieldReaction ConditionsOperation in experiment
70%
Stage #1: at 20℃; Cooling with ice
Stage #2: With ammonium hydroxide In water		 General procedure: A mixture of 0.1 mol of 4-substituted aniline and 0.1 mol of Potassium thiocyanate (KCNS) in 100 ml glacial acetic acid (AcOH) was cooled in an ice bath and stirred for 10-20 min, and then 0.1 mol bromine in glacial acetic acid was added dropwise at such a rate to keep the temperature below 10 °C throughout the addition. The reaction mixture was stirred at room temperature for 2-4 h, the hydrobromide (HBr) salt thus separated out was filtered, washed with acetic acid, dried, dissolved in hot water and basified to pH 11.0 with ammonia solution (NH4OH) and the resulting precipitate was filtered, washed with water and dried to get the desired product 3a-k. The progress of the reaction was monitored by Thin Layer Chromatography using toluene: acetone (8:2) solvent system.
Reference： [1] European Journal of Medicinal Chemistry, 2012, vol. 53, p. 41 - 51
[2] Heteroatom Chemistry, 2012, vol. 23, # 4, p. 399 - 410
[3] European Journal of Medicinal Chemistry, 2014, vol. 71, p. 24 - 30
[4] Medicinal Chemistry, 2013, vol. 9, # 4, p. 596 - 607
[5] Bioorganic and Medicinal Chemistry Letters, 2015, vol. 25, # 23, p. 5561 - 5565
  • 2
  • [ 1147550-11-5 ]
  • [ 540-37-4 ]
  • [ 16582-58-4 ]
Reference： [1] European Journal of Organic Chemistry, 2011, # 31, p. 6206 - 6217
  • 3
  • [ 540-37-4 ]
  • [ 16582-58-4 ]
Reference： [1] Medicinal Chemistry Research, 2013, vol. 22, # 1, p. 195 - 210
[2] Journal of Chemical Research, 2014, vol. 38, # 10, p. 611 - 616
[3] Patent: US2016/2600, 2016, A1,
  • 4
  • [ 540-72-7 ]
  • [ 540-37-4 ]
  • [ 16582-58-4 ]
Reference： [1] Die Pharmazie, 1967, vol. 22, # 6, p. 229 - 233
  • 5
  • [ 15192-76-4 ]
  • [ 540-37-4 ]
  • [ 16582-58-4 ]
Reference： [1] Bulletin de la Societe Chimique de France, 1956, p. 1701
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