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[ CAS No. 101-61-1 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
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There will be a HazMat fee per item when shipping a dangerous goods. The HazMat fee will be charged to your UPS/DHL/FedEx collect account or added to the invoice unless the package is shipped via Ground service. Ship by air in Excepted Quantity (each bottle), which is up to 1g/1mL for class 6.1 packing group I or II, and up to 25g/25ml for all other HazMat items.

Type HazMat fee for 500 gram (Estimated)
Excepted Quantity USD 0.00
Limited Quantity USD 15-60
Inaccessible (Haz class 6.1), Domestic USD 80+
Inaccessible (Haz class 6.1), International USD 150+
Accessible (Haz class 3, 4, 5 or 8), Domestic USD 100+
Accessible (Haz class 3, 4, 5 or 8), International USD 200+
3d Animation Molecule Structure of 101-61-1
Chemical Structure| 101-61-1
Chemical Structure| 101-61-1
Structure of 101-61-1 * Storage: {[proInfo.prStorage]}
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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.

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Product Details of [ 101-61-1 ]

CAS No. :101-61-1 MDL No. :MFCD00008317
Formula : C17H22N2 Boiling Point : -
Linear Structure Formula :- InChI Key :JNRLEMMIVRBKJE-UHFFFAOYSA-N
M.W : 254.37 Pubchem ID :7567
Synonyms :

Calculated chemistry of [ 101-61-1 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 19
Num. arom. heavy atoms : 12
Fraction Csp3 : 0.29
Num. rotatable bonds : 4
Num. H-bond acceptors : 0.0
Num. H-bond donors : 0.0
Molar Refractivity : 84.31
TPSA : 6.48 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : No
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.58 cm/s

Lipophilicity

Log Po/w (iLOGP) : 3.03
Log Po/w (XLOGP3) : 3.2
Log Po/w (WLOGP) : 3.41
Log Po/w (MLOGP) : 3.7
Log Po/w (SILICOS-IT) : 3.13
Consensus Log Po/w : 3.29

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.64
Solubility : 0.0587 mg/ml ; 0.000231 mol/l
Class : Soluble
Log S (Ali) : -3.01
Solubility : 0.25 mg/ml ; 0.000982 mol/l
Class : Soluble
Log S (SILICOS-IT) : -5.54
Solubility : 0.000725 mg/ml ; 0.00000285 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 2.0 alert
Brenk : 0.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 1.74

Safety of [ 101-61-1 ]

Signal Word:Danger Class:9
Precautionary Statements:P201-P273-P308+P313 UN#:3077
Hazard Statements:H350-H410 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 101-61-1 ]

* 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 [ 101-61-1 ]
  • Downstream synthetic route of [ 101-61-1 ]

[ 101-61-1 ] Synthesis Path-Upstream   1~3

  • 1
  • [ 523-27-3 ]
  • [ 1564-64-3 ]
  • [ 25882-75-1 ]
  • [ 101-61-1 ]
Reference: [1] Zeitschrift fuer Naturforschung, Teil B: Anorganische Chemie, Organische Chemie, 1981, vol. 36, # 7, p. 846 - 851
  • 2
  • [ 523-27-3 ]
  • [ 121-69-7 ]
  • [ 1564-64-3 ]
  • [ 25882-75-1 ]
  • [ 3571-43-5 ]
  • [ 101-61-1 ]
Reference: [1] Zeitschrift fuer Naturforschung, Teil B: Anorganische Chemie, Organische Chemie, 1981, vol. 36, # 7, p. 846 - 851
  • 3
  • [ 5293-94-7 ]
  • [ 121-69-7 ]
  • [ 138-24-9 ]
  • [ 101-61-1 ]
Reference: [1] Journal of the Chemical Society, Perkin Transactions 1: Organic and Bio-Organic Chemistry (1972-1999), 1980, p. 1420 - 1426
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