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[ CAS No. 883195-40-2 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 883195-40-2
Chemical Structure| 883195-40-2
Chemical Structure| 883195-40-2
Structure of 883195-40-2 * Storage: {[proInfo.prStorage]}
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Product Details of [ 883195-40-2 ]

CAS No. :883195-40-2 MDL No. :MFCD16999375
Formula : C6H6ClNO Boiling Point : -
Linear Structure Formula :- InChI Key :JOBPGDXYRPFRIV-UHFFFAOYSA-N
M.W : 143.57 Pubchem ID :19986947
Synonyms :

Calculated chemistry of [ 883195-40-2 ]

Physicochemical Properties

Num. heavy atoms : 9
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 1.0
Num. H-bond donors : 2.0
Molar Refractivity : 37.88
TPSA : 46.25 Ų

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 : Yes
Log Kp (skin permeation) : -5.81 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.15
Log Po/w (XLOGP3) : 1.92
Log Po/w (WLOGP) : 1.64
Log Po/w (MLOGP) : 1.41
Log Po/w (SILICOS-IT) : 1.31
Consensus Log Po/w : 1.49

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.43
Solubility : 0.53 mg/ml ; 0.00369 mol/l
Class : Soluble
Log S (Ali) : -2.51
Solubility : 0.439 mg/ml ; 0.00306 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.06
Solubility : 1.26 mg/ml ; 0.00881 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.28

Safety of [ 883195-40-2 ]

Signal Word:Danger Class:6.1
Precautionary Statements:P261-P264-P301+P310+P330-P305+P351+P338 UN#:2811
Hazard Statements:H300-H315-H319-H335-H411 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 883195-40-2 ]

* 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 [ 883195-40-2 ]
  • Downstream synthetic route of [ 883195-40-2 ]

[ 883195-40-2 ] Synthesis Path-Upstream   1~3

  • 1
  • [ 618-63-3 ]
  • [ 883195-40-2 ]
YieldReaction ConditionsOperation in experiment
77% With ammonium chloride; zinc In ethanol; water at 60℃; for 3 h; 3-Chloro-5-nitrophenol from Example 63A (3.0O g, 17.3 mmol) and zinc powder (5.65 g, 86.4 mmol) in ethanol (8O mL) were heated to 600C, and a solution of ammonium chloride (1.85 g, 34.6 mmol) in water (16 mL) was added dropwise. The reaction was stirred for further 3 h at 600C. It was then filtered through Celite.(R)., and the solvent was removed in vacuo. The residue was dissolved in water and extracted with ethyl acetate. The organic layer was dried over sodium sulfate, and the solvent was removed in vacuo. The residue was triturated with DCM, and the precipitate was collected by suction filtration to yield 1.97 g (77percent) of the title compound as yellowish crystals. <n="97"/>1H-NMR (400 MHz, DMSOd6): δ = 5.25 (br. s, 2H), 5.92 (d, 2H), 6.03 (t, IH), 9.29 (s, IH).LC/MS (method 4): R1 = 1.07 min; MS (ESIpos): m/z = 144 [M+H]+.
59% With iron; acetic acid In ethanol at 85℃; for 2 h; Compound 22-b (2g, 0.01153mol) was dissolved in 35mL of ethanol and 35mLacetic acid was heated to 85 , iron powder was added portionwise (6.4g, 0.1153mol),until no starting material for 2h, filtered, evaporated to dryness, added water, sodiumbicarbonate, adjusted to PH 8-9, and extracted with dichloromethane, dried filtered andevaporated to dryness, chromatography to give compound 22-c (1.15g), yield 59percent.
Reference: [1] Patent: WO2009/33581, 2009, A1, . Location in patent: Page/Page column 95-96
[2] Journal of Medicinal Chemistry, 2017, vol. 60, # 12, p. 5162 - 5192
[3] Patent: CN106831614, 2017, A, . Location in patent: Paragraph 0484-0486
[4] Journal of Medicinal Chemistry, 2010, vol. 53, # 5, p. 1964 - 1978
[5] Biochemical Journal, 1956, vol. 64, p. 38,39
  • 2
  • [ 121-88-0 ]
  • [ 883195-40-2 ]
Reference: [1] Journal of Medicinal Chemistry, 2017, vol. 60, # 12, p. 5162 - 5192
[2] Patent: CN106831614, 2017, A,
  • 3
  • [ 883195-40-2 ]
  • [ 56962-04-0 ]
Reference: [1] Journal of the Chemical Society, 1926, p. 2078
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