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[ CAS No. 36764-94-0 ] {[proInfo.proName]}

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Chemical Structure| 36764-94-0
Chemical Structure| 36764-94-0
Structure of 36764-94-0 * Storage: {[proInfo.prStorage]}

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Product Details of [ 36764-94-0 ]

CAS No. :36764-94-0 MDL No. :MFCD00158947
Formula : C7H4Cl2N2 Boiling Point : -
Linear Structure Formula :- InChI Key :ZHKNDJRPOVUPMT-UHFFFAOYSA-N
M.W : 187.03 Pubchem ID :737215
Synonyms :

Calculated chemistry of [ 36764-94-0 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 1.0
Num. H-bond donors : 1.0
Molar Refractivity : 45.58
TPSA : 49.81 ?2

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) : -5.47 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.67
Log Po/w (XLOGP3) : 2.77
Log Po/w (WLOGP) : 2.46
Log Po/w (MLOGP) : 1.97
Log Po/w (SILICOS-IT) : 2.37
Consensus Log Po/w : 2.25

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.15
Solubility : 0.133 mg/ml ; 0.000711 mol/l
Class : Soluble
Log S (Ali) : -3.47
Solubility : 0.0631 mg/ml ; 0.000338 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.36
Solubility : 0.082 mg/ml ; 0.000439 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.57

Safety of [ 36764-94-0 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P280 UN#:N/A
Hazard Statements:H302-H317 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 36764-94-0 ]

* 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.

  • Downstream synthetic route of [ 36764-94-0 ]

[ 36764-94-0 ] Synthesis Path-Downstream   1~16

  • 2
  • [ 117-80-6 ]
  • [ 36764-94-0 ]
  • [ 1106822-09-6 ]
  • 3
  • [ 1173435-13-6 ]
  • [ 36764-94-0 ]
  • [ 1173435-69-2 ]
  • 4
  • [ 124-38-9 ]
  • [ 36764-94-0 ]
  • [ 610-24-2 ]
  • 5
  • [ 36764-94-0 ]
  • C12H10Cl2N2O [ No CAS ]
  • 6
  • [ 36764-94-0 ]
  • C24H20Cl2NO3P [ No CAS ]
  • 7
  • [ 36764-94-0 ]
  • [ 920-46-7 ]
  • C11H8Cl2N2O [ No CAS ]
  • 8
  • C4H10NPol [ No CAS ]
  • [ 36764-94-0 ]
  • C11H11Cl2N4Pol [ No CAS ]
  • 10
  • [ 36764-94-0 ]
  • [ 75-16-1 ]
  • 1-(2-amino-3,5-dichlorophenyl)ethan-1-one [ No CAS ]
  • 11
  • [ 36764-94-0 ]
  • 2,4-dichloro-6-(prop-1-en-2-yl)aniline [ No CAS ]
  • 12
  • [ 36764-94-0 ]
  • (Z)-2,4-dichloro-6-(5-(triisopropylsilyl)pent-2-en-4-yn-2-yl)aniline [ No CAS ]
  • 14
  • [ 36764-94-0 ]
  • 2-amino-5-bromobenzylamine [ No CAS ]
  • 15
  • [ 36764-94-0 ]
  • C11H4Cl2F4N2O [ No CAS ]
  • 1-(2-chloro-4-fluorophenyl)-N-(2,4-dichloro-6-cyanophenyl)-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide [ No CAS ]
YieldReaction ConditionsOperation in experiment
With pyridine; In dichloromethane;Reflux; General procedure: A solution of 2,4,6-trisubstitutedphenylamine (10, 0.8 mmol) in pyridine (10 mL) was added to the flask containingt he crude acyl chloride 8 (0.8 mmol) which was prepared from the procedure described above, and the mixture was refluxed for 3-5 h. After cooling down, the mixture was poured into water (50 mL) and extracted with ethyl acetate (3× 15 mL). The extracts were combined and washed with hydrochloric acid (2 × 10 mL) and brine, successively. The organic phase was dried over anhydrous Na2SO4. After solvent removal, the residue was further purified by recrystallization from ethanol to afford the title compound 12(a-c) as a solid.
  • 16
  • [ 943982-60-3 ]
  • [ 36764-94-0 ]
  • [ 1370337-81-7 ]
YieldReaction ConditionsOperation in experiment
With pyridine; In dichloromethane;Reflux; General procedure: A solution of 2,4,6-trisubstitutedphenylamine (10, 0.8 mmol) in pyridine (10 mL) was added to the flask containingt he crude acyl chloride 8 (0.8 mmol) which was prepared from the procedure described above, and the mixture was refluxed for 3-5 h. After cooling down, the mixture was poured into water (50 mL) and extracted with ethyl acetate (3× 15 mL). The extracts were combined and washed with hydrochloric acid (2 × 10 mL) and brine, successively. The organic phase was dried over anhydrous Na2SO4. After solvent removal, the residue was further purified by recrystallization from ethanol to afford the title compound 12(a-c) as a solid.
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