Home Cart 0 Sign in  

[ CAS No. 2091-46-5 ] {[proInfo.proName]}

,{[proInfo.pro_purity]}
Cat. No.: {[proInfo.prAm]}
Chemical Structure| 2091-46-5
Chemical Structure| 2091-46-5
Structure of 2091-46-5 * Storage: {[proInfo.prStorage]}
Cart0 Add to My Favorites Add to My Favorites Bulk Inquiry Inquiry Add To Cart

Quality Control of [ 2091-46-5 ]

Related Doc. of [ 2091-46-5 ]

Alternatived Products of [ 2091-46-5 ]

Product Details of [ 2091-46-5 ]

CAS No. :2091-46-5 MDL No. :MFCD00011811
Formula : C21H18BrP Boiling Point : -
Linear Structure Formula :- InChI Key :AFZDAWIXETXKRE-UHFFFAOYSA-M
M.W : 381.25 Pubchem ID :2724214
Synonyms :

Calculated chemistry of [ 2091-46-5 ]

Physicochemical Properties

Num. heavy atoms : 23
Num. arom. heavy atoms : 18
Fraction Csp3 : 0.05
Num. rotatable bonds : 4
Num. H-bond acceptors : 0.0
Num. H-bond donors : 0.0
Molar Refractivity : 107.72
TPSA : 13.59 Ų

Pharmacokinetics

GI absorption : Low
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.44 cm/s

Lipophilicity

Log Po/w (iLOGP) : -1.44
Log Po/w (XLOGP3) : 4.49
Log Po/w (WLOGP) : 0.7
Log Po/w (MLOGP) : 6.1
Log Po/w (SILICOS-IT) : 5.31
Consensus Log Po/w : 3.03

Druglikeness

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

Water Solubility

Log S (ESOL) : -5.35
Solubility : 0.00171 mg/ml ; 0.00000449 mol/l
Class : Moderately soluble
Log S (Ali) : -4.5
Solubility : 0.0122 mg/ml ; 0.0000319 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -8.02
Solubility : 0.00000363 mg/ml ; 0.0000000095 mol/l
Class : Poorly soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 4.35

Safety of [ 2091-46-5 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P264-P270-P280-P301+P312+P330-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313-P501 UN#:N/A
Hazard Statements:H302-H315-H319 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 2091-46-5 ]

* 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 [ 2091-46-5 ]

[ 2091-46-5 ] Synthesis Path-Downstream   1~50

  • 3
  • [ 2091-46-5 ]
  • [ 59983-39-0 ]
  • [(E)-2-((S)-2-Methoxymethyl-pyrrolidin-1-ylamino)-propenyl]-triphenyl-phosphonium; bromide [ No CAS ]
YieldReaction ConditionsOperation in experiment
85% In chloroform Heating;
  • 4
  • [ 2091-46-5 ]
  • [ 23102-11-6 ]
  • [ 107769-71-1 ]
YieldReaction ConditionsOperation in experiment
75% In dichloromethane for 4h; Heating;
  • 5
  • [ 2091-46-5 ]
  • [ 154634-96-5 ]
  • (-)-(S,S)-2-(3,5-dimethylmorpholino)-1-propenyltriphenylphosphonium bromide [ No CAS ]
YieldReaction ConditionsOperation in experiment
81% In dichloromethane at 25℃; for 1h;
  • 6
  • [ 2091-46-5 ]
  • [ 109-89-7 ]
  • [ 123095-03-4 ]
YieldReaction ConditionsOperation in experiment
92% In acetonitrile Heating;
  • 7
  • [ 123-75-1 ]
  • [ 2091-46-5 ]
  • 2-pyrrolidinylpropenyl(triphenyl)phosphonium bromide [ No CAS ]
YieldReaction ConditionsOperation in experiment
96% In acetonitrile 1) reflux, 1 h, 2) r.t., 80 h;
90% In acetonitrile 1.) reflux, 90 min, 2.) r.t., 80 h;
82% In acetonitrile for 2h; Heating;
  • 8
  • [ 2091-46-5 ]
  • [ 59983-39-0 ]
  • E-β-N-(S)-(-)-2-methoxymethylpyrrolidineamino prop-1-enylphosphonium bromide [ No CAS ]
YieldReaction ConditionsOperation in experiment
85% With triethylamine In chloroform Heating;
  • 9
  • [ 2627-86-3 ]
  • [ 2091-46-5 ]
  • (E)-triphenyl[2-(1-(S)-phenylethyl)aminoprop-1-enyl] phosphonium bromide [ No CAS ]
YieldReaction ConditionsOperation in experiment
76% In acetonitrile 1.) reflux, 90 min, 2.) r.t., 80 h;
73% In acetonitrile 1) reflux, 1 h, 2) r.t., 80 h;
  • 10
  • [ 2091-46-5 ]
  • [ 72748-99-3 ]
  • E-β-N-(R)-(+)-2-methoxymethylpyrrolidineamino prop-1-enylphosphonium bromide [ No CAS ]
YieldReaction ConditionsOperation in experiment
79% With triethylamine In chloroform Heating;
  • 11
  • [ 2091-46-5 ]
  • [ 60-34-4 ]
  • Z-β-methylhydrazino prop-1-enylphosphonium bromide [ No CAS ]
YieldReaction ConditionsOperation in experiment
91% With triethylamine In chloroform Heating;
  • 12
  • [ 3886-69-9 ]
  • [ 2091-46-5 ]
  • (E)-triphenyl[2-(1-(R)-phenylethyl)aminoprop-1-enyl] phosphonium bromide [ No CAS ]
YieldReaction ConditionsOperation in experiment
91% In acetonitrile Heating;
  • 13
  • [ 2091-46-5 ]
  • [ 106-49-0 ]
  • Triphenyl-((E)-2-p-tolylamino-propenyl)-phosphonium; bromide [ No CAS ]
YieldReaction ConditionsOperation in experiment
78% In acetonitrile Heating;
  • 14
  • [ 2091-46-5 ]
  • [ 75-64-9 ]
  • ((E)-2-tert-Butylamino-propenyl)-triphenyl-phosphonium; bromide [ No CAS ]
YieldReaction ConditionsOperation in experiment
89% In acetonitrile Heating;
  • 15
  • [ 2091-46-5 ]
  • [ 107-11-9 ]
  • ((E)-2-Allylamino-propenyl)-triphenyl-phosphonium; bromide [ No CAS ]
YieldReaction ConditionsOperation in experiment
92% In acetonitrile Heating;
  • 16
  • [ 2091-46-5 ]
  • [ 459-73-4 ]
  • [(E)-2-(Ethoxycarbonylmethyl-amino)-propenyl]-triphenyl-phosphonium; bromide [ No CAS ]
YieldReaction ConditionsOperation in experiment
81% In acetonitrile Heating;
  • 17
  • [ 2091-46-5 ]
  • [ 100-46-9 ]
  • ((E)-2-Benzylamino-propenyl)-triphenyl-phosphonium; bromide [ No CAS ]
YieldReaction ConditionsOperation in experiment
91% In acetonitrile Heating;
  • 18
  • [ 26961-27-3 ]
  • [ 2091-46-5 ]
  • [(E)-2-(2-Cyano-4,5-dimethoxy-phenylamino)-propenyl]-triphenyl-phosphonium; bromide [ No CAS ]
YieldReaction ConditionsOperation in experiment
92% In acetonitrile for 48h; Heating;
  • 19
  • [ 2091-46-5 ]
  • [ 1885-29-6 ]
  • [(E)-2-(2-Cyano-phenylamino)-propenyl]-triphenyl-phosphonium; bromide [ No CAS ]
YieldReaction ConditionsOperation in experiment
91% In acetonitrile for 48h; Heating;
  • 20
  • [ 41879-39-4 ]
  • [ 2091-46-5 ]
  • C27H35NOPSi(1+)*Br(1-) [ No CAS ]
YieldReaction ConditionsOperation in experiment
90% In chloroform Heating;
  • 21
  • N-(p-toluenesulfonyl)-DL-alanine [ No CAS ]
  • [ 2091-46-5 ]
  • triphenyl-{2-[2-(toluene-4-sulfonylamino)-propionyloxy]-allyl}-phosphonium; bromide [ No CAS ]
YieldReaction ConditionsOperation in experiment
62% With triethylamine In dimethyl sulfoxide for 72h;
  • 22
  • [ 2091-46-5 ]
  • [ 71-43-2 ]
  • (2,2-diphenyl-propyl)-triphenyl-phosphonium; chloride [ No CAS ]
YieldReaction ConditionsOperation in experiment
85% In trifluorormethanesulfonic acid
  • 23
  • [ 110-91-8 ]
  • [ 2091-46-5 ]
  • 4-{1-[(triphenyl-λ5-phosphanylidene)-methyl]-vinyl}-morpholine [ No CAS ]
YieldReaction ConditionsOperation in experiment
Stage #1: morpholine; triphenyl(prop-2-ynyl)phosphonium bromide In dichloromethane at 20℃; for 1.5h; Stage #2: With sodium hexamethyldisilazane In tetrahydrofuran at -60℃; for 4h; Stage #3: With N,N,N,N,N,N-hexamethylphosphoric triamide In tetrahydrofuran at -30 - 20℃; Further stages.;
  • 24
  • [ 2091-46-5 ]
  • [ 100-61-8 ]
  • methyl-phenyl-{1-[(triphenyl-λ5-phosphanylidene)-methyl]-vinyl}-amine [ No CAS ]
YieldReaction ConditionsOperation in experiment
Stage #1: triphenyl(prop-2-ynyl)phosphonium bromide; N-methylaniline In dichloromethane at 20℃; for 1.5h; Stage #2: With sodium hexamethyldisilazane In tetrahydrofuran at -60℃; for 4h; Stage #3: With N,N,N,N,N,N-hexamethylphosphoric triamide In tetrahydrofuran at -30 - 20℃; Further stages.;
  • 25
  • [ 2091-46-5 ]
  • [ 107-02-8 ]
  • 1,2,3,4-hexatetraene [ No CAS ]
YieldReaction ConditionsOperation in experiment
Stage #1: triphenyl(prop-2-ynyl)phosphonium bromide With n-butyllithium In tetrahydrofuran at -10℃; for 0.5h; Stage #2: acrolein In tetrahydrofuran at -40 - 0℃;
  • 26
  • poly(3-azidopropyl methacrylate), atom transfer radical polymerization; monomer(s): 3-azidopropyl methacrylate; ethyl 2-bromoisobutyrate [ No CAS ]
  • [ 2091-46-5 ]
  • polymer, atom transfer radical polymerization/Huisgen cycloaddition; monomer(s): 3-azidopropyl methacrylate; ethyl 2-bromoisobutyrate; propargyltriphenylphosphonium bromide [ No CAS ]
YieldReaction ConditionsOperation in experiment
With 1,8-diazabicyclo[5.4.0]undec-7-ene In dimethylsulfoxide-d6 at 20℃;
  • 27
  • [ 3588-30-5 ]
  • [ 2091-46-5 ]
  • [ 86-81-7 ]
  • C18H22O4 [ No CAS ]
  • C18H22O4 [ No CAS ]
YieldReaction ConditionsOperation in experiment
Stage #1: 2-methoxy-1,3-butadiene; triphenyl(prop-2-ynyl)phosphonium bromide With zinc(II) iodide; zinc In dichloromethane at 20℃; for 0.5h; Stage #2: 3,4,5-trimethoxy-benzaldehyde With potassium <i>tert</i>-butylate In dichloromethane at 20℃; for 1h; Further stages. Title compound not separated from byproducts.;
  • 28
  • [ 3588-30-5 ]
  • [ 2091-46-5 ]
  • [ 86-81-7 ]
  • [ 134029-62-2 ]
  • [ 97399-87-6 ]
  • [ 97399-88-7 ]
  • [ 134029-49-5 ]
YieldReaction ConditionsOperation in experiment
Stage #1: 2-methoxy-1,3-butadiene; triphenyl(prop-2-ynyl)phosphonium bromide With zinc(II) iodide; zinc In dichloromethane at 20℃; for 0.5h; Stage #2: 3,4,5-trimethoxy-benzaldehyde With potassium <i>tert</i>-butylate In dichloromethane at 20℃; for 1h; Stage #3: With 2,3-dicyano-5,6-dichloro-p-benzoquinone In benzene at 20℃; for 1h; Further stages.;
  • 29
  • [ 3588-30-5 ]
  • [ 434-45-7 ]
  • [ 2091-46-5 ]
  • C16H15F3O [ No CAS ]
  • C16H15F3O [ No CAS ]
YieldReaction ConditionsOperation in experiment
Stage #1: 2-methoxy-1,3-butadiene; triphenyl(prop-2-ynyl)phosphonium bromide With zinc(II) iodide; zinc In dichloromethane at 20℃; for 0.5h; Stage #2: 2,2,2-Trifluoroacetophenone With potassium <i>tert</i>-butylate In dichloromethane at 20℃; for 1h; Further stages. Title compound not separated from byproducts.;
  • 30
  • [ 3588-30-5 ]
  • [ 434-45-7 ]
  • [ 2091-46-5 ]
  • (E)-1-methoxy-4-(3,3,3-trifluoro-2-phenylprop-1-enyl)benzene [ No CAS ]
  • (E)-1-methoxy-3-(3,3,3-trifluoro-2-phenylprop-1-en-1-yl)benzene [ No CAS ]
YieldReaction ConditionsOperation in experiment
Stage #1: 2-methoxy-1,3-butadiene; triphenyl(prop-2-ynyl)phosphonium bromide With zinc(II) iodide; zinc In dichloromethane at 20℃; for 0.5h; Stage #2: 2,2,2-Trifluoroacetophenone With potassium <i>tert</i>-butylate In dichloromethane at 20℃; for 1h; Stage #3: With 2,3-dicyano-5,6-dichloro-p-benzoquinone In benzene at 20℃; for 1h; Further stages.;
  • 31
  • [ 2091-46-5 ]
  • [ 513-81-5 ]
  • C27H28P(1+)*Br(1-) [ No CAS ]
YieldReaction ConditionsOperation in experiment
With zinc(II) iodide; zinc In dichloromethane at 20℃; for 0.5h;
With cobalt(II) bromide-[1,2-bis(diphenylphosphino)ethane]; zinc(II) iodide; zinc In dichloromethane at 20℃; for 0.5h;
  • 32
  • [ 455-19-6 ]
  • [ 3588-30-5 ]
  • [ 2091-46-5 ]
  • C16H15F3O [ No CAS ]
  • C16H15F3O [ No CAS ]
YieldReaction ConditionsOperation in experiment
Stage #1: 2-methoxy-1,3-butadiene; triphenyl(prop-2-ynyl)phosphonium bromide With zinc(II) iodide; zinc In dichloromethane at 20℃; for 0.5h; Stage #2: 4-Trifluoromethylbenzaldehyde With potassium <i>tert</i>-butylate In dichloromethane at 20℃; for 1h; Further stages. Title compound not separated from byproducts.;
  • 33
  • [ 455-19-6 ]
  • [ 3588-30-5 ]
  • [ 2091-46-5 ]
  • 1-[(Z)-2-(4-methoxyphenyl)ethenyl]-4-(trifluoromethyl)benzene [ No CAS ]
  • (Z)-1-(3-methoxyphenyl)-2-(4-trifluoromethylphenyl)ethene [ No CAS ]
  • [ 132312-99-3 ]
  • (E)-1-(3-methoxyphenyl)-2-(4-trifluoromethylphenyl)ethene [ No CAS ]
YieldReaction ConditionsOperation in experiment
Stage #1: 2-methoxy-1,3-butadiene; triphenyl(prop-2-ynyl)phosphonium bromide With zinc(II) iodide; zinc In dichloromethane at 20℃; for 0.5h; Stage #2: 4-Trifluoromethylbenzaldehyde With potassium <i>tert</i>-butylate In dichloromethane at 20℃; for 1h; Stage #3: With 2,3-dicyano-5,6-dichloro-p-benzoquinone In benzene at 20℃; for 1h; Further stages. Title compound not separated from byproducts.;
  • 34
  • [ 3588-30-5 ]
  • [ 2091-46-5 ]
  • C26H26PO(1+)*Br(1-) [ No CAS ]
  • C26H26PO(1+)*Br(1-) [ No CAS ]
YieldReaction ConditionsOperation in experiment
With zinc(II) iodide; zinc In dichloromethane at 20℃; for 0.5h; Title compound not separated from byproducts.;
  • 35
  • [ 2091-46-5 ]
  • C17H17F3 [ No CAS ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: ZnI2; zinc / CoBr2(dppe) / CH2Cl2 / 0.5 h / 20 °C 2: potassium tert-butoxide / CH2Cl2 / 1 h / 20 °C
  • 36
  • [ 2091-46-5 ]
  • C16H17NO2 [ No CAS ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: ZnI2; zinc / CoBr2(dppe) / CH2Cl2 / 0.5 h / 20 °C 2: potassium tert-butoxide / CH2Cl2 / 1 h / 20 °C
  • 37
  • [ 2091-46-5 ]
  • (E)-1,2-dimethyl-4-(4-(trifluoromethyl)styryl)benzene [ No CAS ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 3 steps 1: ZnI2; zinc / CoBr2(dppe) / CH2Cl2 / 0.5 h / 20 °C 2: potassium tert-butoxide / CH2Cl2 / 1 h / 20 °C 3: 2,3-dichloro-5,6-dicyano-1,4-benzoquinone / benzene / 1 h / 20 °C
  • 38
  • [ 2091-46-5 ]
  • (Z)-1,2-dimethyl-4-(4-(trifluoromethyl)styryl)benzene [ No CAS ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 3 steps 1: ZnI2; zinc / CoBr2(dppe) / CH2Cl2 / 0.5 h / 20 °C 2: potassium tert-butoxide / CH2Cl2 / 1 h / 20 °C 3: 2,3-dichloro-5,6-dicyano-1,4-benzoquinone / benzene / 1 h / 20 °C
  • 39
  • [ 2091-46-5 ]
  • (E)-1,2-dimethyl-4-(3-nitrostyryl)benzene [ No CAS ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 3 steps 1: ZnI2; zinc / CoBr2(dppe) / CH2Cl2 / 0.5 h / 20 °C 2: potassium tert-butoxide / CH2Cl2 / 1 h / 20 °C 3: 2,3-dichloro-5,6-dicyano-1,4-benzoquinone / benzene / 1 h / 20 °C
  • 40
  • [ 2091-46-5 ]
  • (Z)-1,2-dimethyl-4-(3-nitrostyryl)benzene [ No CAS ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 3 steps 1: ZnI2; zinc / CoBr2(dppe) / CH2Cl2 / 0.5 h / 20 °C 2: potassium tert-butoxide / CH2Cl2 / 1 h / 20 °C 3: 2,3-dichloro-5,6-dicyano-1,4-benzoquinone / benzene / 1 h / 20 °C
  • 41
  • [ 3588-30-5 ]
  • [ 2091-46-5 ]
  • C26H26PO(1+)*Br(1-) [ No CAS ]
YieldReaction ConditionsOperation in experiment
With cobalt(II) bromide-[1,2-bis(diphenylphosphino)ethane]; zinc(II) iodide; zinc In dichloromethane at 20℃; for 0.5h;
  • 42
  • [ 106-96-7 ]
  • [ 603-35-0 ]
  • [ 2091-46-5 ]
  • [ 2236-01-3 ]
  • propadienyltriphenylphosphonium bromide [ No CAS ]
YieldReaction ConditionsOperation in experiment
1: 45.5% 2: 16.6% With hydrogen bromide In 1,4-dioxane at 100℃;
  • 43
  • [ 2091-46-5 ]
  • [ 62-53-3 ]
  • [ 54774-75-3 ]
YieldReaction ConditionsOperation in experiment
96% In acetonitrile at 20℃; for 27h; Reflux;
  • 44
  • [ 2091-46-5 ]
  • [ 100-46-9 ]
  • [ 123095-02-3 ]
YieldReaction ConditionsOperation in experiment
92% In acetonitrile at 20℃; for 27h; Reflux;
  • 45
  • [ 2091-46-5 ]
  • [ 143-66-8 ]
  • triphenylpropargylphosphonium tetraphenylborate [ No CAS ]
YieldReaction ConditionsOperation in experiment
97% In methanol Inert atmosphere; Glovebox; Schlenk technique;
  • 46
  • [ 2091-46-5 ]
  • [ 143-66-8 ]
  • C21H18P(1+)*BF4(1-) [ No CAS ]
YieldReaction ConditionsOperation in experiment
82% In dichloromethane for 48h; Inert atmosphere; Schlenk technique; Glovebox;
  • 47
  • [ 2091-46-5 ]
  • [ 143-66-8 ]
  • C21H18P(1+)*C24H20B(1-) [ No CAS ]
YieldReaction ConditionsOperation in experiment
90% In dichloromethane for 504h; Inert atmosphere; Schlenk technique; Glovebox;
  • 48
  • pentafluorophenyl(tetrahydrothiophene)gold(I) [ No CAS ]
  • [ 2091-46-5 ]
  • [Au(C6F5){C(PPh3)C=CH2}] [ No CAS ]
YieldReaction ConditionsOperation in experiment
85% With caesium carbonate In dichloromethane at 20℃; for 3h;
  • 49
  • Au(C6F5)3(tetrahydrothiophene) [ No CAS ]
  • [ 2091-46-5 ]
  • [Ph3PCH2C≡CH][AuBr(C6F5)3] [ No CAS ]
YieldReaction ConditionsOperation in experiment
97% In dichloromethane at 20℃;
  • 50
  • [ 39929-21-0 ]
  • [ 2091-46-5 ]
  • [AuBr{C(PPh3)C=CH2}] [ No CAS ]
YieldReaction ConditionsOperation in experiment
63% With caesium carbonate In dichloromethane at 20℃; for 4h;
Same Skeleton Products
Historical Records