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[ CAS No. 95652-80-5 ]

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3d Animation Molecule Structure of 95652-80-5
Chemical Structure| 95652-80-5
Chemical Structure| 95652-80-5
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Product Details of [ 95652-80-5 ]

CAS No. :95652-80-5 MDL No. :MFCD10697549
Formula : C7H6ClNO2 Boiling Point : -
Linear Structure Formula :- InChI Key :QXHZQUBXMXEKMX-UHFFFAOYSA-N
M.W :171.58 Pubchem ID :13382638
Synonyms :

Calculated chemistry of [ 95652-80-5 ]

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.14
Num. rotatable bonds : 2
Num. H-bond acceptors : 3.0
Num. H-bond donors : 0.0
Molar Refractivity : 41.13
TPSA : 39.19 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) : -6.22 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.8
Log Po/w (XLOGP3) : 1.58
Log Po/w (WLOGP) : 1.56
Log Po/w (MLOGP) : 0.52
Log Po/w (SILICOS-IT) : 2.12
Consensus Log Po/w : 1.52

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.17
Solubility : 1.16 mg/ml ; 0.00675 mol/l
Class : Soluble
Log S (Ali) : -2.01
Solubility : 1.66 mg/ml ; 0.00969 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.71
Solubility : 0.333 mg/ml ; 0.00194 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.77

Safety of [ 95652-80-5 ]

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 [ 95652-80-5 ]

* 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 [ 95652-80-5 ]
  • Downstream synthetic route of [ 95652-80-5 ]

[ 95652-80-5 ] Synthesis Path-Upstream   1~12

  • 1
  • [ 17228-64-7 ]
  • [ 68-12-2 ]
  • [ 95652-80-5 ]
YieldReaction ConditionsOperation in experiment
76%
Stage #1: With tert.-butyl lithium In tetrahydrofuran; pentane at -78℃; for 1 h;
Stage #2: at -78℃; for 1.5 h;
Stage #3: With acetic acid In tetrahydrofuran; pentane at 20℃; for 0.5 h;
Compound 5 was added (4.14 mL, 34.8 mmol) over 5 min to the solution of tert-butyllithium (1.7M in pentane, 22.5 mL, 38.3 mmol) in 69 mL of THF at -78 °C. The reaction mixture was stirred at -78 °C for 1 h, then dimethylformamide (3.5 mL, 45.0 mmol) was added and the mixture was stirred at -78 °C for 1.5 h. After the addition of glacial acetic acid (4.0 mL, 69.0 mmol) , the reaction mixture was allowed to warm to room temperature over a 30-min period and diethyl ether (200 mL) was added. The organic phase was washed with saturated aqueous sodium bicarbonate (50 mL) and brine (50 mL) , and was dried over Na2S04. Concentration under reduced pressure afforded the product which was recrystallized from hexane to yield 4.6 g (76percent) of compound 6 as light yellow solid, mp: 67.0-68.0 °C; 1 H NMR (300 MHz, CDC13) δ[ ppm] : 10.29 (d, J=0.8 Hz, 1H) , 8.05 (d, J=7.9 Hz, 1H) , 7.02 (dd, Jl=7.9 Hz, J2=0.8 Hz, 1H) , 4.08 (s, 3H) ; 13C NMR (75 MHz, CDC13) δ [ppm] :188.0, 164.2, 154.6, 140.0, 117.6, 117.5, 54.8; IR V (ATR cm-1) : 3103, 2869, 1683, 1567, 1468, 1378, 1273, 1005.
Reference: [1] Patent: WO2017/118762, 2017, A1, . Location in patent: Page/Page column 40; 41
  • 2
  • [ 777931-67-6 ]
  • [ 68-12-2 ]
  • [ 95652-80-5 ]
Reference: [1] Organic Letters, 2014, vol. 16, # 7, p. 1980 - 1983
[2] Chemical and Pharmaceutical Bulletin, 2016, vol. 64, # 7, p. 723 - 732
  • 3
  • [ 38496-18-3 ]
  • [ 124-41-4 ]
  • [ 95652-80-5 ]
  • [ 95652-81-6 ]
Reference: [1] Patent: WO2013/130689, 2013, A1, . Location in patent: Paragraph 00931; 00932; 00933; 00934
  • 4
  • [ 2402-78-0 ]
  • [ 95652-80-5 ]
Reference: [1] Organic Letters, 2014, vol. 16, # 7, p. 1980 - 1983
[2] Chemical and Pharmaceutical Bulletin, 2016, vol. 64, # 7, p. 723 - 732
  • 5
  • [ 17228-64-7 ]
  • [ 95652-80-5 ]
Reference: [1] Organic Letters, 2014, vol. 16, # 7, p. 1980 - 1983
[2] Chemical and Pharmaceutical Bulletin, 2016, vol. 64, # 7, p. 723 - 732
  • 6
  • [ 67-56-1 ]
  • [ 72648-12-5 ]
  • [ 58819-72-0 ]
  • [ 95652-80-5 ]
  • [ 95652-79-2 ]
Reference: [1] Tetrahedron Letters, 1984, vol. 25, # 49, p. 5693 - 5696
[2] Tetrahedron Letters, 1984, vol. 25, # 49, p. 5693 - 5696
  • 7
  • [ 124-41-4 ]
  • [ 72648-12-5 ]
  • [ 58819-72-0 ]
  • [ 95652-80-5 ]
Reference: [1] Journal of the Chemical Society, Perkin Transactions 1, 1989, # 2, p. 283 - 287
  • 8
  • [ 2591-86-8 ]
  • [ 17228-64-7 ]
  • [ 95652-80-5 ]
  • [ 95652-81-6 ]
Reference: [1] Journal of Organometallic Chemistry, 1991, vol. 406, # 1+2, p. 49 - 56
  • 9
  • [ 124-41-4 ]
  • [ 40381-90-6 ]
  • [ 95652-80-5 ]
  • [ 95652-81-6 ]
Reference: [1] Journal of the Chemical Society, Perkin Transactions 1, 1989, # 2, p. 283 - 287
[2] Journal of the Chemical Society, Perkin Transactions 1, 1989, # 2, p. 283 - 287
  • 10
  • [ 38496-18-3 ]
  • [ 124-41-4 ]
  • [ 95652-80-5 ]
  • [ 95652-81-6 ]
Reference: [1] Patent: WO2013/130689, 2013, A1, . Location in patent: Paragraph 00931; 00932; 00933; 00934
  • 11
  • [ 2591-86-8 ]
  • [ 17228-64-7 ]
  • [ 95652-80-5 ]
  • [ 95652-81-6 ]
Reference: [1] Journal of Organometallic Chemistry, 1991, vol. 406, # 1+2, p. 49 - 56
  • 12
  • [ 124-41-4 ]
  • [ 40381-90-6 ]
  • [ 95652-80-5 ]
  • [ 95652-81-6 ]
Reference: [1] Journal of the Chemical Society, Perkin Transactions 1, 1989, # 2, p. 283 - 287
[2] Journal of the Chemical Society, Perkin Transactions 1, 1989, # 2, p. 283 - 287
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