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[ CAS No. 1141-23-7 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 1141-23-7
Chemical Structure| 1141-23-7
Chemical Structure| 1141-23-7
Structure of 1141-23-7 * Storage: {[proInfo.prStorage]}
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Product Details of [ 1141-23-7 ]

CAS No. :1141-23-7 MDL No. :MFCD00190251
Formula : C11H12ClNO3 Boiling Point : -
Linear Structure Formula :- InChI Key :NLCJVRPOYTZTMS-UHFFFAOYSA-N
M.W : 241.67 Pubchem ID :4685477
Synonyms :

Calculated chemistry of [ 1141-23-7 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 16
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.27
Num. rotatable bonds : 5
Num. H-bond acceptors : 3.0
Num. H-bond donors : 2.0
Molar Refractivity : 60.33
TPSA : 80.39 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) : -7.02 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.24
Log Po/w (XLOGP3) : 1.06
Log Po/w (WLOGP) : 1.77
Log Po/w (MLOGP) : 1.72
Log Po/w (SILICOS-IT) : 1.81
Consensus Log Po/w : 1.52

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.95
Solubility : 2.69 mg/ml ; 0.0111 mol/l
Class : Very soluble
Log S (Ali) : -2.34
Solubility : 1.11 mg/ml ; 0.00458 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.84
Solubility : 0.348 mg/ml ; 0.00144 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.91

Safety of [ 1141-23-7 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 1141-23-7 ]

* 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 [ 1141-23-7 ]
  • Downstream synthetic route of [ 1141-23-7 ]

[ 1141-23-7 ] Synthesis Path-Upstream   1~4

  • 1
  • [ 84803-46-3 ]
  • [ 1141-23-7 ]
YieldReaction ConditionsOperation in experiment
89.5% With sodium hydroxide In water at 65 - 70℃; for 1.5 h; Intermediate IV120 g (0.537 mol),Sodium hydroxide aqueous solution 600π1 (15 Ν),The reaction was stirred at 65 ~ 70 ° C for 1.5 h,The reaction was completed, cooled to room temperature, 500 ml of toluene and 700 ml of deionized water were added. The mixture was stirred for 20 minutes, allowed to stand for delamination, and the organic layer was discarded. , The water layer with concentrated hydrochloric acid to adjust the pH value to 2 ~ 3, standing, filtration, solid with water, vacuum 55 ~ 60 ° C dry 5h,To give 116 g of a white solid intermediate V in a yield of 89.5percent
Reference: [1] Patent: CN106187794, 2016, A, . Location in patent: Paragraph 0025; 0030
  • 2
  • [ 104-88-1 ]
  • [ 1141-23-7 ]
Reference: [1] Patent: CN106187794, 2016, A,
  • 3
  • [ 19411-80-4 ]
  • [ 1141-23-7 ]
Reference: [1] Patent: CN106187794, 2016, A,
  • 4
  • [ 35271-74-0 ]
  • [ 1141-23-7 ]
Reference: [1] Patent: CN106187794, 2016, A,
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