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[ CAS No. 95233-37-7 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 95233-37-7
Chemical Structure| 95233-37-7
Chemical Structure| 95233-37-7
Structure of 95233-37-7 * Storage: {[proInfo.prStorage]}
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Product Details of [ 95233-37-7 ]

CAS No. :95233-37-7 MDL No. :MFCD00665919
Formula : C13H15ClO2 Boiling Point : -
Linear Structure Formula :- InChI Key :NXXDIEYTMQYWJU-UHFFFAOYSA-N
M.W : 238.71 Pubchem ID :2735792
Synonyms :

Calculated chemistry of [ 95233-37-7 ]

Physicochemical Properties

Num. heavy atoms : 16
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.46
Num. rotatable bonds : 2
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 64.92
TPSA : 37.3 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) : -5.12 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.29
Log Po/w (XLOGP3) : 3.71
Log Po/w (WLOGP) : 3.7
Log Po/w (MLOGP) : 3.27
Log Po/w (SILICOS-IT) : 3.22
Consensus Log Po/w : 3.24

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.8
Solubility : 0.0376 mg/ml ; 0.000157 mol/l
Class : Soluble
Log S (Ali) : -4.18
Solubility : 0.0156 mg/ml ; 0.0000654 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -3.6
Solubility : 0.06 mg/ml ; 0.000251 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 2.36

Safety of [ 95233-37-7 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H332-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 95233-37-7 ]

* 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 [ 95233-37-7 ]
  • Downstream synthetic route of [ 95233-37-7 ]

[ 95233-37-7 ] Synthesis Path-Upstream   1~4

  • 1
  • [ 128208-09-3 ]
  • [ 95233-37-7 ]
YieldReaction ConditionsOperation in experiment
89% With water; lithium hydroxide In methanol at 20℃; for 5 h; A mixture of methyl 4-chlorophenylcyclohexylcarboxylate (III)10.08 g (0.04 mol) was added to 250 mlThree bottles, add 80ml of methanol,20mlWater and lithium hydroxide(3.60 g, 0.15 mol) was added and stirred at room temperature5h, with 1N hydrochloric acid to adjust the pH 1, stirring 30min, the precipitation of solid by filtration, filter cake washedTo a pH of 5 to give the crude product which was recrystallized from 60 ml of ethanol to give 8.50 g of a white solid product,Yield 89percent, content 99.17percent
Reference: [1] Patent: CN104628555, 2016, B, . Location in patent: Paragraph 0036; 0037; 0045
  • 2
  • [ 3618-03-9 ]
  • [ 95233-37-7 ]
Reference: [1] Patent: CN104628555, 2016, B,
  • 3
  • [ 95233-37-7 ]
  • [ 95233-18-4 ]
Reference: [1] Tetrahedron Letters, 1998, vol. 39, # 42, p. 7629 - 7632
  • 4
  • [ 95233-37-7 ]
  • [ 95233-18-4 ]
Reference: [1] Organic Process Research and Development, 2014, vol. 18, # 5, p. 618 - 625
[2] Organic Process Research and Development, 2014, vol. 18, # 5, p. 618 - 625
[3] Organic Process Research and Development, 2014, vol. 18, # 5, p. 618 - 625
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