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[ CAS No. 78712-43-3 ] {[proInfo.proName]}

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Chemical Structure| 78712-43-3
Chemical Structure| 78712-43-3
Structure of 78712-43-3 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 78712-43-3 ]

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Product Details of [ 78712-43-3 ]

CAS No. :78712-43-3 MDL No. :MFCD06795644
Formula : C13H13ClN2O2 Boiling Point : -
Linear Structure Formula :- InChI Key :CWKFWBJJNNPGAM-IPZCTEOASA-N
M.W : 264.71 Pubchem ID :6438130
Synonyms :
OKY-46 HCl
Chemical Name :(E)-3-(4-((1H-Imidazol-1-yl)methyl)phenyl)acrylic acid hydrochloride

Calculated chemistry of [ 78712-43-3 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 18
Num. arom. heavy atoms : 11
Fraction Csp3 : 0.08
Num. rotatable bonds : 4
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 71.61
TPSA : 55.12 ?2

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) : -6.25 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 2.35
Log Po/w (WLOGP) : 2.72
Log Po/w (MLOGP) : 1.39
Log Po/w (SILICOS-IT) : 1.73
Consensus Log Po/w : 1.64

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.15
Solubility : 0.187 mg/ml ; 0.000708 mol/l
Class : Soluble
Log S (Ali) : -3.15
Solubility : 0.189 mg/ml ; 0.000712 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.8
Solubility : 0.417 mg/ml ; 0.00157 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 1.99

Safety of [ 78712-43-3 ]

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 [ 78712-43-3 ]

* 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 [ 78712-43-3 ]
  • Downstream synthetic route of [ 78712-43-3 ]

[ 78712-43-3 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 78712-43-3 ]
  • [ 82571-53-7 ]
YieldReaction ConditionsOperation in experiment
194.3 g With sodium hydroxide In water at 20 - 60℃; for 2 h; Take 282g hydrochloric acid ozagrel monohydrate, add water 1270ml, heated to 60 , dissolved completely, add 1mol / L sodium hydroxide solution 1000ml, cooled to 20 , put it aside for 2 hours, filter, filter cake washed dry Was added to a mixed solution of 300 ml of methanol / 900 ml of purified water, heated to complete dissolution, cooled to 5 ° C, incubated for 4 h, filtered and dried at 50 ° C to obtain 194.3 g of ozagrel.Ozagrel HPLC purity is shown in Fig.
Reference： [1] Patent: CN106380448, 2017, A, . Location in patent: Paragraph 0046; 0047; 0048; 0049; 0050; 0051; 0052; 0053
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