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[ CAS No. 91-64-5 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 91-64-5
Chemical Structure| 91-64-5
Chemical Structure| 91-64-5
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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.

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Product Details of [ 91-64-5 ]

CAS No. :91-64-5 MDL No. :MFCD00006850
Formula : C9H6O2 Boiling Point : -
Linear Structure Formula :- InChI Key :ZYGHJZDHTFUPRJ-UHFFFAOYSA-N
M.W : 146.14 Pubchem ID :323
Synonyms :
Chemical Name :2H-Chromen-2-one

Calculated chemistry of [ 91-64-5 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 10
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 42.48
TPSA : 30.21 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) : -6.2 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.75
Log Po/w (XLOGP3) : 1.39
Log Po/w (WLOGP) : 1.79
Log Po/w (MLOGP) : 1.65
Log Po/w (SILICOS-IT) : 2.5
Consensus Log Po/w : 1.82

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.29
Solubility : 0.742 mg/ml ; 0.00508 mol/l
Class : Soluble
Log S (Ali) : -1.63
Solubility : 3.44 mg/ml ; 0.0235 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -3.59
Solubility : 0.0377 mg/ml ; 0.000258 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.74

Safety of [ 91-64-5 ]

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

Application In Synthesis of [ 91-64-5 ]

* 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 [ 91-64-5 ]
  • Downstream synthetic route of [ 91-64-5 ]

[ 91-64-5 ] Synthesis Path-Upstream   1~11

  • 1
  • [ 91-64-5 ]
  • [ 4430-31-3 ]
  • [ 63714-95-4 ]
Reference: [1] Chinese Journal of Catalysis, 2015, vol. 36, # 7, p. 957 - 960
  • 2
  • [ 91-64-5 ]
  • [ 4430-31-3 ]
  • [ 701-97-3 ]
  • [ 63714-95-4 ]
  • [ 501-52-0 ]
Reference: [1] Chinese Journal of Catalysis, 2015, vol. 36, # 7, p. 957 - 960
  • 3
  • [ 91-64-5 ]
  • [ 4430-31-3 ]
  • [ 701-97-3 ]
  • [ 20349-89-7 ]
  • [ 63714-95-4 ]
  • [ 119-84-6 ]
  • [ 501-52-0 ]
Reference: [1] Chinese Journal of Catalysis, 2015, vol. 36, # 7, p. 957 - 960
  • 4
  • [ 91-64-5 ]
  • [ 4430-31-3 ]
Reference: [1] Yakugaku Zasshi, 1954, vol. 74, p. 895,896[2] Chem.Abstr., 1955, p. 10 941
[3] Journal of the American Chemical Society, 1940, vol. 62, p. 283,284
  • 5
  • [ 91-64-5 ]
  • [ 55745-97-6 ]
Reference: [1] Journal of the Indian Chemical Society, 1959, vol. 36, p. 76,80
  • 6
  • [ 91-64-5 ]
  • [ 2725-81-7 ]
YieldReaction ConditionsOperation in experiment
86% at -10 - -5℃; for 1 h; The procedure was adopted from ref.1 (Roy et al. 2011) Three-neck flask (250 mL) fitted with a condenser, thermometer and dropping funnel was charged with coumarin (1) (10 g, 68.5 mmol) and 50 mL of concentrated sulfuric acid (0.935 mol). After cooling the solution at -10 °C, the mixture of concentrated sulfuric acid (15 mL, 0.28 mol) and fuming nitric acid (5 mL, 0.12 mol)) was added dropwise during 1 h (temperature kept bellow -5 °C). Consequently, the mixture was poured on ice, the precipitate was filtered off a recrystallized from acetic acid. Yield: 11.26 g (86 percent) of white solid. Mp 191–192.5 °C (ref.2 reports 188 – 190 °C). Proton and carbon NMR data are in accordance with ref.3 1H NMR (400.13 MHz, CDCl3): δ = 6.60 (d, J = 9.5 Hz, 1H); 7.48 (d, J = 9.0 Hz, 1H); 7.83 (d, J = 9.5 Hz, 1H); 8.42 (dd, J = 9.0 Hz; 2.5 Hz, 1H); 8.46 (d, J = 2.5 Hz, 1H) ppm.13C NMR (100.62 MHz, CDCl3): δ = 118.1; 118.8; 118.8; 123.7; 126.6; 142.2; 144.0; 157.5; 158.8 ppm.
Reference: [1] European Journal of Medicinal Chemistry, 2011, vol. 46, # 12, p. 5894 - 5901
[2] Synthetic Communications, 2001, vol. 31, # 2, p. 301 - 309
[3] Molecular Pharmacology, 1995, vol. 48, # 6, p. 1063 - 1067
[4] Polyhedron, 2011, vol. 30, # 6, p. 913 - 922
[5] Journal of Inorganic Biochemistry, 2011, vol. 105, # 4, p. 577 - 588
[6] Spectroscopy Letters, 2012, vol. 45, # 3, p. 225 - 235
[7] Chemistry - A European Journal, 2014, vol. 20, # 22, p. 6608 - 6612
[8] Journal of Organometallic Chemistry, 2016, vol. 802, p. 60 - 71
[9] Patent: US5219734, 1993, A,
[10] Journal of the Indian Chemical Society, 2005, vol. 82, # 3, p. 258 - 261
[11] Journal of the Chemical Society, 1904, vol. 85, p. 1233
[12] Journal of the Chemical Society, 1910, vol. 97, p. 2106
[13] Journal of the Indian Chemical Society, 1927, vol. 4, p. 197[14] Chem. Zentralbl., 1927, vol. 98, # II, p. 1701
[15] Justus Liebigs Annalen der Chemie, 1846, vol. 59, p. 189
[16] Annales de Chimie (Cachan, France), 1842, vol. <3> 6, p. 345[17] Justus Liebigs Annalen der Chemie, 1843, vol. 45, p. 334
[18] Bioorganic and Medicinal Chemistry, 2008, vol. 16, # 10, p. 5377 - 5388
[19] Bioorganic and Medicinal Chemistry, 2011, vol. 19, # 20, p. 6087 - 6097
[20] Bioorganic Chemistry, 2014, vol. 52, p. 31 - 43
[21] Journal of Photochemistry and Photobiology A: Chemistry, 2015, vol. 303-304, p. 67 - 79
[22] Applied Organometallic Chemistry, 2016, vol. 30, # 5, p. 323 - 334
  • 7
  • [ 91-64-5 ]
  • [ 58981-95-6 ]
  • [ 2725-81-7 ]
Reference: [1] Journal of the Indian Chemical Society, 2005, vol. 82, # 3, p. 258 - 261
[2] Journal of the Indian Chemical Society, 1927, vol. 4, p. 197[3] Chem. Zentralbl., 1927, vol. 98, # II, p. 1701
  • 8
  • [ 7697-37-2 ]
  • [ 91-64-5 ]
  • [ 2725-81-7 ]
Reference: [1] Justus Liebigs Annalen der Chemie, 1846, vol. 59, p. 189
[2] Annales de Chimie (Cachan, France), 1842, vol. <3> 6, p. 345[3] Justus Liebigs Annalen der Chemie, 1843, vol. 45, p. 334
  • 9
  • [ 7664-93-9 ]
  • [ 7697-37-2 ]
  • [ 91-64-5 ]
  • [ 64-19-7 ]
  • [ 2725-81-7 ]
Reference: [1] Journal of the Chemical Society, 1904, vol. 85, p. 1233
  • 10
  • [ 91-64-5 ]
  • [ 19063-55-9 ]
  • [ 33491-30-4 ]
Reference: [1] Journal of Heterocyclic Chemistry, 2014, vol. 51, # 6, p. 1679 - 1688
  • 11
  • [ 1829-34-1 ]
  • [ 1099-45-2 ]
  • [ 91-64-5 ]
  • [ 33491-30-4 ]
Reference: [1] Chemical and Pharmaceutical Bulletin, 1994, vol. 42, # 10, p. 2170 - 2173
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