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[ CAS No. 122-57-6 ] {[proInfo.proName]}

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Chemical Structure| 122-57-6
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Product Citations

Product Citations

White, Robert H. ; Allen, Kylie D. ; Wegener, Gunter DOI: PubMed ID:

Abstract: The anaerobic oxidation of methane (AOM) mitigates the flux of methane from marine sediments into the water column. AOM is performed by anaerobic methanotrophic archaea (ANME) that reverse the methanogenesis pathway and partner bacteria that utilize the released reducing equivalent for sulfate reduction We investigated small-mol. extracts from sediment-free thermophilic enrichment cultures of ANME-1 and sulfate-reducing bacteria using ultraperformance liquid chromatog. with high-resolution mass spectrometry. During the anal., we discovered a novel thioquinoxalinol-containing redox mol. as a major component of the chem. derivatized small-mol. pool. This compound contains both a redox active quinoxaline heterocyclic ring and a thiol group. Addnl., the same structure was identified that contains a sulfate ester on the hydroxyl group, which likely makes the mol. more water soluble Hydrated versions of both structures were also observed as major compounds in the extracts On the basis of reactions of model compounds such as quinoxalin-6-ol, the hydrated version appears to be formed from the addition of water to the dehydropyrazine ring followed by an oxidation These thioquinoxalinol compounds, which represent completely new structures in biochem., may be involved in electron transport processes within and(or) between ANME-1 and sulfate-reducing bacteria, may serve protective roles by reacting with toxic compounds such as hydrogen sulfide, or may transport sulfate as a sulfate ester into the sulfate-reducing bacteria.

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Product Details of [ 122-57-6 ]

CAS No. :122-57-6 MDL No. :MFCD00008779
Formula : C10H10O Boiling Point : -
Linear Structure Formula :CH3C(O)CHCHC6H5 InChI Key :BWHOZHOGCMHOBV-BQYQJAHWSA-N
M.W : 146.19 Pubchem ID :637759
Synonyms :
Benzalacetone
Chemical Name :4-Phenylbut-3-en-2-one

Calculated chemistry of [ 122-57-6 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.1
Num. rotatable bonds : 2
Num. H-bond acceptors : 1.0
Num. H-bond donors : 0.0
Molar Refractivity : 46.35
TPSA : 17.07 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.72 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.0
Log Po/w (XLOGP3) : 2.07
Log Po/w (WLOGP) : 2.18
Log Po/w (MLOGP) : 2.31
Log Po/w (SILICOS-IT) : 2.67
Consensus Log Po/w : 2.25

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 2.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -2.32
Solubility : 0.696 mg/ml ; 0.00476 mol/l
Class : Soluble
Log S (Ali) : -2.06
Solubility : 1.28 mg/ml ; 0.00876 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.8
Solubility : 0.231 mg/ml ; 0.00158 mol/l
Class : Soluble

Medicinal Chemistry

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

Safety of [ 122-57-6 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P264-P270-P272-P280-P301+P312-P302+P352-P305+P351+P338-P333+P313-P337+P313-P362+P364-P403-P501 UN#:N/A
Hazard Statements:H302-H315-H317 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 122-57-6 ]

* 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 [ 122-57-6 ]
  • Downstream synthetic route of [ 122-57-6 ]

[ 122-57-6 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 64-17-5 ]
  • [ 201230-82-2 ]
  • [ 107-13-1 ]
  • [ 122-57-6 ]
  • [ 10137-67-4 ]
  • [ 30378-23-5 ]
  • [ 115906-97-3 ]
  • [ 1572-99-2 ]
Reference: [1] Journal of Organic Chemistry, 1990, vol. 55, # 8, p. 2508 - 2513
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