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[ CAS No. 1614-12-6 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 1614-12-6
Chemical Structure| 1614-12-6
Chemical Structure| 1614-12-6
Structure of 1614-12-6 * 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 [ 1614-12-6 ]

CAS No. :1614-12-6 MDL No. :MFCD00132902
Formula : C6H6N4 Boiling Point : -
Linear Structure Formula :C6H4N2N(NH2) InChI Key :JCXKHYLLVKZPKE-UHFFFAOYSA-N
M.W : 134.14 Pubchem ID :1367
Synonyms :
ABT;3-Aminobenzotriazole;NSC 656987;NSC 114498;1-Benzotriazolylamine
Chemical Name :1H-Benzo[d][1,2,3]triazol-1-amine

Calculated chemistry of [ 1614-12-6 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 9
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 37.67
TPSA : 56.73 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.49 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.33
Log Po/w (XLOGP3) : 0.88
Log Po/w (WLOGP) : 0.15
Log Po/w (MLOGP) : 1.2
Log Po/w (SILICOS-IT) : -0.16
Consensus Log Po/w : 0.68

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.89
Solubility : 1.72 mg/ml ; 0.0128 mol/l
Class : Very soluble
Log S (Ali) : -1.66
Solubility : 2.96 mg/ml ; 0.0221 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.32
Solubility : 6.41 mg/ml ; 0.0478 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.14

Safety of [ 1614-12-6 ]

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

Application In Synthesis of [ 1614-12-6 ]

* 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 [ 1614-12-6 ]
  • Downstream synthetic route of [ 1614-12-6 ]

[ 1614-12-6 ] Synthesis Path-Upstream   1~2

  • 1
  • [ 95-14-7 ]
  • [ 1614-12-6 ]
YieldReaction ConditionsOperation in experiment
27% at 20 - 50℃; To a solution of benzotriazole (5 g, 42.01 mmol) and potassium hydroxide (1 1 .76 g, 0.21 mol) in water (50 mL) was added hydroxylamine-O-sulfonic acid (9.49 g, 84.02 mmol) in several portions and the temperature of the reaction mixture was kept below 50°C. After the addition, the mixture was stirred at room temperature for 2 hours. The resulting precipitate was removed by filtration and washed thoroughly with EtOAc. The filtrate was concentrated under reduced pressure. The residue was purified by silica gel chromatography using Petroleum Ether:EtOAc (300:1 ) as eluting solvents to afford 1 H-benzo[cfl[1 ,2,3]triazol-1-amine as a white solid (1.52 g, 27percent). MS (ESI) m/z: 135 [M+H]+.
Reference: [1] Journal of the Chemical Society, Perkin Transactions 1, 2000, # 15, p. 2343 - 2355
[2] Patent: WO2015/100609, 2015, A1, . Location in patent: Page/Page column 37
[3] Tetrahedron Letters, 1997, vol. 38, # 28, p. 5037 - 5040
  • 2
  • [ 214907-25-2 ]
  • [ 1614-12-6 ]
  • [ 43212-67-5 ]
Reference: [1] Advanced Synthesis and Catalysis, 2018, vol. 360, # 17, p. 3254 - 3259
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