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[ CAS No. 57266-69-0 ]

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Chemical Structure| 57266-69-0
Chemical Structure| 57266-69-0
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Product Details of [ 57266-69-0 ]

CAS No. :57266-69-0 MDL No. :MFCD01646325
Formula : C6H4ClNO2 Boiling Point : -
Linear Structure Formula :- InChI Key :XTMUXJBJCMRWPG-UHFFFAOYSA-N
M.W :157.55 g/mol Pubchem ID :824632
Synonyms :

Calculated chemistry of [ 57266-69-0 ]

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 36.21
TPSA : 50.19 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 : No
Log Kp (skin permeation) : -6.31 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.01
Log Po/w (XLOGP3) : 1.34
Log Po/w (WLOGP) : 1.43
Log Po/w (MLOGP) : -0.51
Log Po/w (SILICOS-IT) : 1.39
Consensus Log Po/w : 0.93

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.56

Water Solubility

Log S (ESOL) : -2.04
Solubility : 1.44 mg/ml ; 0.00914 mol/l
Class : Soluble
Log S (Ali) : -2.0
Solubility : 1.59 mg/ml ; 0.0101 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.0
Solubility : 1.57 mg/ml ; 0.00998 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.32

Safety of [ 57266-69-0 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P305+P351+P338 UN#:N/A
Hazard Statements:H302-H319 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 57266-69-0 ]

* 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 [ 57266-69-0 ]
  • Downstream synthetic route of [ 57266-69-0 ]

[ 57266-69-0 ] Synthesis Path-Upstream   1~12

  • 1
  • [ 38180-46-0 ]
  • [ 57266-69-0 ]
Reference: [1] Patent: US4853027, 1989, A,
[2] Patent: CN105218437, 2016, A, . Location in patent: Paragraph 0007
  • 2
  • [ 1702-17-6 ]
  • [ 98-98-6 ]
  • [ 57266-69-0 ]
Reference: [1] Electrochimica Acta, 2016, vol. 210, p. 762 - 772
[2] Electrochimica Acta, 2016, vol. 210, p. 762 - 772
  • 3
  • [ 72093-03-9 ]
  • [ 57266-69-0 ]
Reference: [1] Journal of Medicinal Chemistry, 1998, vol. 41, # 11, p. 1827 - 1837
  • 4
  • [ 98-98-6 ]
  • [ 57266-69-0 ]
Reference: [1] Tetrahedron, 2002, vol. 58, # 33, p. 6723 - 6728
  • 5
  • [ 462-08-8 ]
  • [ 57266-69-0 ]
Reference: [1] Patent: CN105218437, 2016, A,
  • 6
  • [ 2402-77-9 ]
  • [ 57266-69-0 ]
Reference: [1] Patent: CN105218437, 2016, A,
  • 7
  • [ 57841-92-6 ]
  • [ 57266-69-0 ]
Reference: [1] Synthetic Communications, 1997, vol. 27, # 6, p. 1075 - 1086
  • 8
  • [ 10354-53-7 ]
  • [ 57266-69-0 ]
Reference: [1] Synthetic Communications, 1997, vol. 27, # 6, p. 1075 - 1086
  • 9
  • [ 1462-86-8 ]
  • [ 57266-69-0 ]
Reference: [1] Journal fuer Praktische Chemie (Leipzig), 1932, vol. <2> 133, p. 36,49
  • 10
  • [ 57266-69-0 ]
  • [ 114080-95-4 ]
Reference: [1] Journal fuer Praktische Chemie (Leipzig), 1932, vol. <2> 133, p. 36,49
  • 11
  • [ 57266-69-0 ]
  • [ 60588-81-0 ]
YieldReaction ConditionsOperation in experiment
47%
Stage #1: With isopropyl chloroformate; triethylamine In tetrahydrofuran at 0 - 20℃; for 1 h;
Stage #2: at 20℃; for 2 h;
To a solution of 3-chloropyridine-2-carboxylic acid (2.1 g, 13.33 mmol, 1.00 equiv) in THF (40 mL) was added Et3N (2.7 g, 26.68 mmol, 2.00 equiv), followed by the addition of chloro(propan-2-yloxy)methanone (2.45 g, 19.99 mmol, 1.50 equiv) dropwise with stirring at 0° C.
The solution was strried for 1 h at room temperture.
The solid was removed by filtration.
To the filtrate was added NaBH4 (1.53 g, 40.44 mmol, 3.00 equiv).
The resulting solution was stirred for 2 h at rt, then diluted with 50 mL of H2O and extracted with 2*100 mL of EtOAc.
The combined organic layers were washed with 50 mL of saturated Nacl, dried over Na2SO4, concentrated under vacuum, and purified with silica gel chromatography using with EtOAc/petroleum ether (1:6) to afford 0.9 g (47percent) of the title compound as a colorless oil.
Reference: [1] Patent: US2018/162822, 2018, A1, . Location in patent: Paragraph 0606
[2] Journal of Medicinal Chemistry, 1998, vol. 41, # 11, p. 1827 - 1837
  • 12
  • [ 57266-69-0 ]
  • [ 206181-90-0 ]
Reference: [1] Journal of Medicinal Chemistry, 1998, vol. 41, # 11, p. 1827 - 1837
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