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[ CAS No. 5345-89-1 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 5345-89-1
Chemical Structure| 5345-89-1
Chemical Structure| 5345-89-1
Structure of 5345-89-1 * Storage: {[proInfo.prStorage]}
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Product Details of [ 5345-89-1 ]

CAS No. :5345-89-1 MDL No. :MFCD00004374
Formula : C9H6Cl2O2 Boiling Point : -
Linear Structure Formula :- InChI Key :OIPVGRCXMFBNAN-SNAWJCMRSA-N
M.W : 217.05 Pubchem ID :731762
Synonyms :

Calculated chemistry of [ 5345-89-1 ]

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 2
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 53.13
TPSA : 37.3 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) : -5.4 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.77
Log Po/w (XLOGP3) : 3.13
Log Po/w (WLOGP) : 2.98
Log Po/w (MLOGP) : 3.03
Log Po/w (SILICOS-IT) : 2.99
Consensus Log Po/w : 2.78

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.37
Solubility : 0.0932 mg/ml ; 0.000429 mol/l
Class : Soluble
Log S (Ali) : -3.58
Solubility : 0.0568 mg/ml ; 0.000262 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.1
Solubility : 0.172 mg/ml ; 0.000794 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.17

Safety of [ 5345-89-1 ]

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

Application In Synthesis of [ 5345-89-1 ]

* 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 [ 5345-89-1 ]

[ 5345-89-1 ] Synthesis Path-Downstream   1~13

  • 1
  • [ 5345-89-1 ]
  • 2-(2-bromovinyl)-1,3-dichlorobenzene [ No CAS ]
  • 3
  • [ 5345-89-1 ]
  • [ 79-22-1 ]
  • C11H8Cl2O4 [ No CAS ]
YieldReaction ConditionsOperation in experiment
With triethylamine; In dichloromethane; at 20℃;Cooling with ice; General procedure: In a three-necked round-bottomed flask containing substituted cinnamic acid (0.05 mol), dichloromethane (50ml) and triethylamine (0.1 mol), methyl chloroformate (0.1 mol) were added slowly, dropwise with cooling in an ice bath, the mixture was stirred 2 h at room temperature. Then, 1,2-ethylenediamine (0.025 mol) was added dropwise slowly, under an ice bath with stirring, and the mixture was stirred 6-8 h at room temperature. The solvents were removed under reduced pressure. The residue was poured into 100 ml ice water and stirred for 10 min. The solid obtained after filtration was purified either by recrystallization in hot methanol or by column purification using flash chromatography (SiO2, 35 % EtOAc/hexanes).
  • 4
  • [ 110-82-7 ]
  • [ 5345-89-1 ]
  • (E)-1,3-dichloro-2-(2-cyclohexylvinyl)benzene [ No CAS ]
YieldReaction ConditionsOperation in experiment
71% With iron(III)-acetylacetonate; di-tert-butyl peroxide; at 120℃; for 24h;Inert atmosphere; General procedure: To a Schlenk tube equipped witha magnetic stir bar were added Fe(acac)3 (21.2 mg, 0.06 mmol)and cinnamic acid (0.3 mmol) under a nitrogen atmosphere.Cycloalkane (2.0 mL, 15-25 mmol) and DTBP (di-tert-butylperoxide, 0.6 mmol, 113 muL) were added under a nitrogenatmosphere and the resulting reaction mixture was stirred at 120C for 24 h. After cooling to room temperature and removal ofvolatiles, the products were isolated by flash column chromatography(PE)
  • 5
  • [ 887144-94-7 ]
  • [ 5345-89-1 ]
  • (E)-1,3-dichloro-2-(3,3,3-trifluoroprop-1-en-1-yl)benzene [ No CAS ]
  • 6
  • [ 5345-89-1 ]
  • [ 873-55-2 ]
  • [ 1319746-97-8 ]
  • 7
  • [ 5345-89-1 ]
  • [ 29022-11-5 ]
  • [ 35661-40-6 ]
  • [ 94744-50-0 ]
  • [ 143824-78-6 ]
  • C35H36Cl2N6O5 [ No CAS ]
  • 8
  • [ 5345-89-1 ]
  • [ 824-79-3 ]
  • [ 1346705-02-9 ]
  • 9
  • [ 109-99-9 ]
  • [ 5345-89-1 ]
  • (E)-2-(2,6-dichlorostyryl)tetrahydrofuran [ No CAS ]
YieldReaction ConditionsOperation in experiment
40% With tris(bipyridine)ruthenium(II) dichloride hexahydrate; dibenzoyl peroxide; In acetonitrile; at 20℃;Irradiation; Inert atmosphere; General procedure: Ru(bpy)3Cl2·6H2O (2 mol%, 6 mg), cinnamic acid derivative 1 (1equiv, 0.5 mmol), benzoyl peroxide (2.8 equiv, 1.4 mmol), anhyd ether 2 (3 mL), and anhyd MeCN (3 mL) were added to a 10 mL reaction vessel equipped with a magnetic stirrer bar. The mixture was irradiated with a 46 W CFL at r.t. for 4-6 h. The yield was determined by isolation of the product using flash chromatography.
  • 10
  • [ 5345-89-1 ]
  • [ 80-17-1 ]
  • [ 1319746-97-8 ]
  • 11
  • [ 5345-89-1 ]
  • C9H9Cl2NO2 [ No CAS ]
  • 12
  • [ 5345-89-1 ]
  • [ 35491-57-7 ]
  • 2,6-dichloro-5′-phenyl-1,1′:3′,1″-terphenyl [ No CAS ]
  • 13
  • [ 5345-89-1 ]
  • [ 2926-29-6 ]
  • (E)-1,3-dichloro-2-(3,3,3-trifluoroprop-1-en-1-yl)benzene [ No CAS ]
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