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[ CAS No. 114-83-0 ] {[proInfo.proName]}

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Chemical Structure| 114-83-0
Chemical Structure| 114-83-0
Structure of 114-83-0 * Storage: {[proInfo.prStorage]}

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Product Citations

Product Citations

Boyao Zhang ; George-Eugen Maftei ; Bartosz Bartmanski , et al. DOI:

Abstract: Organic carcinogens, in particular DNA-reactive compounds, contribute to the irreversible initiation step of tumorigenesis through introduction of genomic instability. Although carcinogen bioactivation and detoxification by human enzymes has been extensively studied, carcinogen biotransformation by human-associated bacteria, the microbiota, has not yet been systematically investigated. We tested the biotransformation of 68 mutagenic carcinogens by 34 bacterial species representative for the upper and lower human gastrointestinal tract and found that the majority (41) of the tested carcinogens undergo bacterial biotransformation. To assess the functional consequences of microbial carcinogen metabolism, we developed a pipeline to couple gut bacterial carcinogen biotransformation assays with Ames mutagenicity testing and liver biotransformation experiments. This revealed a bidirectional crosstalk between gut microbiota and host carcinogen metabolism, which we validated in gnotobiotic mouse models. Overall, the systematic assessment of gut microbiota carcinogen biotransformation and its interplay with host metabolism highlights the gut microbiome as an important modulator of exposome-induced tumorigenesis.

Purchased from AmBeed: ; ; ; ; ; 117-39-5 ; ; ; ; 62-44-2 ; ; ; ; ; ; ; ; ; ; ; 101-61-1 ; ; ; ; ; ; 90-94-8 ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ;

Product Details of [ 114-83-0 ]

CAS No. :114-83-0 MDL No. :MFCD00008672
Formula : C8H10N2O Boiling Point : No data available
Linear Structure Formula :- InChI Key :UICBCXONCUFSOI-UHFFFAOYSA-N
M.W : 150.18 Pubchem ID :8247
Synonyms :
Chemical Name :1-Acetyl-2-phenylhydrazine

Calculated chemistry of [ 114-83-0 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.12
Num. rotatable bonds : 3
Num. H-bond acceptors : 1.0
Num. H-bond donors : 2.0
Molar Refractivity : 43.56
TPSA : 41.13 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.72 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.53
Log Po/w (XLOGP3) : 0.7
Log Po/w (WLOGP) : 0.96
Log Po/w (MLOGP) : 1.46
Log Po/w (SILICOS-IT) : 0.58
Consensus Log Po/w : 1.05

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.42
Solubility : 5.74 mg/ml ; 0.0382 mol/l
Class : Very soluble
Log S (Ali) : -1.14
Solubility : 10.8 mg/ml ; 0.0722 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.82
Solubility : 0.228 mg/ml ; 0.00152 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.73

Safety of [ 114-83-0 ]

Signal Word:Danger Class:6.1
Precautionary Statements:P264-P270-P301+P310+P330-P405-P501 UN#:2811
Hazard Statements:H301 Packing Group:Ⅲ
GHS Pictogram:

Application In Synthesis of [ 114-83-0 ]

* 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.

  • Downstream synthetic route of [ 114-83-0 ]

[ 114-83-0 ] Synthesis Path-Downstream   1~4

  • 1
  • [ 501-65-5 ]
  • [ 114-83-0 ]
  • [ 3469-20-3 ]
  • 2
  • [ 13531-48-1 ]
  • [ 114-83-0 ]
  • [ 38604-74-9 ]
  • [ 139191-85-8 ]
  • 3
  • [ 101125-32-0 ]
  • [ 114-83-0 ]
  • 3-(4-fluorophenyl)-2-phenyl-1H-indole [ No CAS ]
YieldReaction ConditionsOperation in experiment
78% With dichloro bis(acetonitrile) palladium(II); 2,2,6,6-Tetramethyl-1-piperidinyloxy free radical; In 1,4-dioxane; at 100℃; for 12h; General procedure: Acetyl phenylhydrazine (0.45mmol, 68mg),Benzofuran (0.3 mmol, 35 mg) was added to a 10 mL single-mouth bottle.Add oxidant TEMPO (3.0 equivalents, 141 mg),Bis(acetonitrile)palladium(II) chloride (15 mol%, 12 mg),2mL 1,4-dioxane,The reaction is warmed to 60-150 C (especially 100 C) for 8-24 h (especially 24 h).The reaction is completed,The reaction solution was extracted with ethyl acetate 15 mL×3.The ethyl acetate layers are combined,Distilled water 10mL × 1 wash,The saturated sodium chloride solution was washed 10 mL x 1 .Concentrated under reduced pressure,Silica gel column chromatography gave the pure target product. The benzofuran derivative 3a was confirmed by NMR, GC-MS. The product yield was 85%. 1a in place of the Example 1 with 1p, other operations of Example 1.
  • 4
  • [ 13380-67-1 ]
  • [ 114-83-0 ]
  • N-(2-(4-bromophenyl)-1,3-dioxo-2,3-dihydropyrrolo[3,4-b]indol-4(1H)-yl)acetamide [ No CAS ]
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