Home Cart 0 Sign in  
X

[ CAS No. 81547-72-0 ] {[proInfo.proName]}

,{[proInfo.pro_purity]}
Cat. No.: {[proInfo.prAm]}
HazMat Fee +

There will be a HazMat fee per item when shipping a dangerous goods. The HazMat fee will be charged to your UPS/DHL/FedEx collect account or added to the invoice unless the package is shipped via Ground service. Ship by air in Excepted Quantity (each bottle), which is up to 1g/1mL for class 6.1 packing group I or II, and up to 25g/25ml for all other HazMat items.

Type HazMat fee for 500 gram (Estimated)
Excepted Quantity USD 0.00
Limited Quantity USD 15-60
Inaccessible (Haz class 6.1), Domestic USD 80+
Inaccessible (Haz class 6.1), International USD 150+
Accessible (Haz class 3, 4, 5 or 8), Domestic USD 100+
Accessible (Haz class 3, 4, 5 or 8), International USD 200+
3d Animation Molecule Structure of 81547-72-0
Chemical Structure| 81547-72-0
Chemical Structure| 81547-72-0
Structure of 81547-72-0 * Storage: {[proInfo.prStorage]}

Please Login or Create an Account to: See VIP prices and availability

Cart0 Add to My Favorites Add to My Favorites Bulk Inquiry Inquiry Add To Cart

Search after Editing

* Storage: {[proInfo.prStorage]}

* Shipping: {[proInfo.prShipping]}

Quality Control of [ 81547-72-0 ]

Related Doc. of [ 81547-72-0 ]

Alternatived Products of [ 81547-72-0 ]
Product Citations

Product Details of [ 81547-72-0 ]

CAS No. :81547-72-0 MDL No. :MFCD03425177
Formula : C8H5BrCl2O Boiling Point : -
Linear Structure Formula :- InChI Key :TWZKNPCXINHGGZ-UHFFFAOYSA-N
M.W : 267.94 Pubchem ID :2756908
Synonyms :

Calculated chemistry of [ 81547-72-0 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.12
Num. rotatable bonds : 2
Num. H-bond acceptors : 1.0
Num. H-bond donors : 0.0
Molar Refractivity : 54.53
TPSA : 17.07 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) : -5.34 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.99
Log Po/w (XLOGP3) : 3.65
Log Po/w (WLOGP) : 3.57
Log Po/w (MLOGP) : 3.37
Log Po/w (SILICOS-IT) : 3.98
Consensus Log Po/w : 3.31

Druglikeness

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

Water Solubility

Log S (ESOL) : -4.04
Solubility : 0.0245 mg/ml ; 0.0000915 mol/l
Class : Moderately soluble
Log S (Ali) : -3.7
Solubility : 0.0538 mg/ml ; 0.000201 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.84
Solubility : 0.00391 mg/ml ; 0.0000146 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.83

Safety of [ 81547-72-0 ]

Signal Word:Danger Class:8
Precautionary Statements:P280-P305+P351+P338-P310 UN#:1759
Hazard Statements:H314 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 81547-72-0 ]

* 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.

  • Upstream synthesis route of [ 81547-72-0 ]
  • Downstream synthetic route of [ 81547-72-0 ]

[ 81547-72-0 ] Synthesis Path-Upstream   1~2

  • 1
  • [ 2040-05-3 ]
  • [ 81547-72-0 ]
Reference: [1] Patent: EP1215208, 2002, A2, . Location in patent: Example C(52)
[2] Polish Journal of Chemistry, 1981, vol. 55, # 3, p. 631 - 642
[3] Journal of Medicinal Chemistry, 2014, vol. 57, # 13, p. 5702 - 5713
[4] Journal of Chemical Research, Miniprint, 1981, # 4, p. 1073 - 1086
[5] Patent: WO2012/27965, 2012, A1, . Location in patent: Page/Page column 12
  • 2
  • [ 1194-65-6 ]
  • [ 81547-72-0 ]
Reference: [1] Journal of Chemical Research, Miniprint, 1981, # 4, p. 1073 - 1086
Recommend Products
Same Skeleton Products

Technical Information

• 1,4-Addition of an Amine to a Conjugated Enone • 1,4-Additions of Organometallic Reagents • Acetal Formation • Acid-Catalyzed α -Halogenation of Ketones • Add Hydrogen Cyanide to Aldehydes and Ketones to Produce Alcohols • Addition of a Hydrogen Halide to an Internal Alkyne • Alcohol Syntheses from Aldehydes, Ketones and Organometallics • Alcohols from Haloalkanes by Acetate Substitution-Hydrolysis • Alcohols React with PX3 • Aldehydes and Ketones Form Hemiacetals Reversibly • Aldehydes May Made by Terminal Alkynes Though Hydroboration-oxidation • Aldol Addition • Aldol Condensation • Alkenes React with Ozone to Produce Carbonyl Compounds • Alkyl Halide Occurrence • Alkylation of Aldehydes or Ketones • Alkylation of an Alkynyl Anion • Alkylation of Enolate Ions • An Alkane are Prepared from an Haloalkane • Baeyer-Villiger Oxidation • Barbier Coupling Reaction • Base-Catalyzed Hydration of α,β -Unsaturated Aldehydes and Ketones • Baylis-Hillman Reaction • Benzylic Oxidation • Birch Reduction • Birch Reduction of Benzene • Blanc Chloromethylation • Bucherer-Bergs Reaction • Chloroalkane Synthesis with SOCI2 • Claisen Condensations Produce β-Dicarbonyl Compounds • Claisen Condensations Produce β-Dicarbonyl Compounds • Clemmensen Reduction • Complete Benzylic Oxidations of Alkyl Chains • Complete Benzylic Oxidations of Alkyl Chains • Conjugated Enone Takes Part in 1,4-Additions • Conversion of Amino with Nitro • Convert Haloalkanes into Alcohols by SN2 • Corey-Bakshi-Shibata (CBS) Reduction • Corey-Chaykovsky Reaction • Cyanohydrins can be Convert to Carbonyl Compounds under Basic Conditions • Decarboxylation of 3-Ketoacids Yields Ketones • Decarboxylation of Substituted Propanedioic • Deoxygenation of the Carbonyl Group • Deprotonation of a Carbonyl Compound at the α -Carbon • Deprotonation of Methylbenzene • Diorganocuprates Convert Acyl Chlorides into Ketones • Directing Electron-Donating Effects of Alkyl • Dithioacetal Formation • Electrophilic Chloromethylation of Polystyrene • Enamines Can Be Used to Prepare Alkylated Aldehydes • Enol-Keto Equilibration • Enolate Ions Are Protonated to Form ketones • Exclusive 1,4-Addition of a Lithium Organocuprate • Fischer Indole Synthesis • Friedel-Crafts Alkylation of Benzene with Acyl Chlorides • Friedel-Crafts Alkylation of Benzene with Carboxylic Anhydrides • Friedel-Crafts Alkylation of Benzene with Haloalkanes • Friedel-Crafts Alkylation Using Alkenes • Friedel-Crafts Alkylations of Benzene Using Alkenes • Friedel-Crafts Alkylations Using Alcohols • Friedel-Crafts Reaction • Furan Hydrolyzes to Dicarbonyl Compounds • Geminal Diols and Acetals Can Be Hydrolyzed to Carbonyl Compounds • General Reactivity • Grignard Reaction • Groups that Withdraw Electrons Inductively Are Deactivating and Meta Directing • Halogenation of Alkenes • Halogenation of Benzene • Hantzsch Pyridine Synthesis • Hemiaminal Formation from Amines and Aldehydes or Ketones • Hemiaminal Formation from Amines and Aldehydes or Ketones • Henry Nitroaldol Reaction • HIO4 Oxidatively Degrades Vicinal Diols to Give Carbonyl Derivatives • Hiyama Cross-Coupling Reaction • Horner-Wadsworth-Emmons Reaction • Hydration of the Carbonyl Group • Hydride Reductions • Hydride Reductions of Aldehydes and Ketones to Alcohols • Hydride Reductions of Aldehydes and Ketones to Alcohols • Hydrogenation by Palladium on Carbon Gives the Saturated Carbonyl Compound • Hydrogenation to Cyclohexane • Hydrogenolysis of Benzyl Ether • Hydrolysis of Imines to Aldehydes and Ketones • Imine Formation from Amines and Aldehydes or Ketones • Isomerization of β, γ -Unsaturated Carbonyl Compounds • Ketone Synthesis from Nitriles • Ketones Undergo Mixed Claisen Reactions to Form β-Dicarbonyl Compounds • Kinetics of Alkyl Halides • Kumada Cross-Coupling Reaction • Lawesson's Reagent • Leuckart-Wallach Reaction • Lithium Organocuprate may Add to the α ,β -Unsaturated Carbonyl Function in 1,4-Fashion • Mannich Reaction • McMurry Coupling • Meerwein-Ponndorf-Verley Reduction • Mercury Ions Catalyze Alkynes to Ketones • Methylation of Ammonia • Methylation of Ammonia • Michael Addition • Nitration of Benzene • Nucleophilic Aromatic Substitution • Nucleophilic Aromatic Substitution with Amine • Oxidation of Alcohols to Carbonyl Compounds • Oxidation of Alkyl-substituted Benzenes Gives Aromatic Ketones • Passerini Reaction • Paternò-Büchi Reaction • Petasis Reaction • Peterson Olefination • Phenylhydrazone and Phenylosazone Formation • Pictet-Spengler Tetrahydroisoquinoline Synthesis • Preparation of Aldehydes and Ketones • Preparation of Alkylbenzene • Preparation of Amines • Prins Reaction • Pyrroles, Furans, and Thiophenes are Prepared from γ-Dicarbonyl Compounds • Reactions of Aldehydes and Ketones • Reactions of Alkyl Halides with Reducing Metals • Reactions of Amines • Reactions of Benzene and Substituted Benzenes • Reactions of Dihalides • Reductive Amination • Reductive Amination • Reductive Removal of a Diazonium Group • Reformatsky Reaction • Reverse Sulfonation——Hydrolysis • Robinson Annulation • Schlosser Modification of the Wittig Reaction • Schmidt Reaction • Specialized Acylation Reagents-Ketenes • Stille Coupling • Stobbe Condensation • Strecker Synthesis • Substitution and Elimination Reactions of Alkyl Halides • Sulfonation of Benzene • Suzuki Coupling • Tebbe Olefination • The Acylium Ion Attack Benzene to Form Phenyl Ketones • The Claisen Rearrangement • The Nitro Group Conver to the Amino Function • The Reaction of Alkynyl Anions with Carbonyl Derivatives • The Wittig Reaction • Thiazolium Salt Catalysis in Aldehyde Coupling • Thiazolium Salts Catalyze Aldehyde Coupling • Thiazolium Salts Catalyze Aldehyde Coupling • Ugi Reaction • Use 1,3-dithiane to Prepare of α-Hydroxyketones • Vilsmeier-Haack Reaction • Williamson Ether Syntheses • Wittig Reaction • Wolff-Kishner Reduction
Historical Records

Related Functional Groups of
[ 81547-72-0 ]

Aryls

Chemical Structure| 2631-72-3

[ 2631-72-3 ]

2-Bromo-1-(2,4-dichlorophenyl)ethanone

Similarity: 0.95

Chemical Structure| 75815-22-4

[ 75815-22-4 ]

2-Bromo-2'-chloropropiophenone

Similarity: 0.88

Chemical Structure| 53631-13-3

[ 53631-13-3 ]

2-Bromo-1-(3,5-dichlorophenyl)ethanone

Similarity: 0.87

Chemical Structure| 41011-01-2

[ 41011-01-2 ]

2-Bromo-1-(3-chlorophenyl)ethanone

Similarity: 0.85

Chemical Structure| 2040-05-3

[ 2040-05-3 ]

1-(2,6-Dichlorophenyl)ethanone

Similarity: 0.85

Bromides

Chemical Structure| 2631-72-3

[ 2631-72-3 ]

2-Bromo-1-(2,4-dichlorophenyl)ethanone

Similarity: 0.95

Chemical Structure| 75815-22-4

[ 75815-22-4 ]

2-Bromo-2'-chloropropiophenone

Similarity: 0.88

Chemical Structure| 53631-13-3

[ 53631-13-3 ]

2-Bromo-1-(3,5-dichlorophenyl)ethanone

Similarity: 0.87

Chemical Structure| 41011-01-2

[ 41011-01-2 ]

2-Bromo-1-(3-chlorophenyl)ethanone

Similarity: 0.85

Chemical Structure| 2632-10-2

[ 2632-10-2 ]

2-Bromo-1-(3,4-dichlorophenyl)ethanone

Similarity: 0.84

Chlorides

Chemical Structure| 2631-72-3

[ 2631-72-3 ]

2-Bromo-1-(2,4-dichlorophenyl)ethanone

Similarity: 0.95

Chemical Structure| 75815-22-4

[ 75815-22-4 ]

2-Bromo-2'-chloropropiophenone

Similarity: 0.88

Chemical Structure| 53631-13-3

[ 53631-13-3 ]

2-Bromo-1-(3,5-dichlorophenyl)ethanone

Similarity: 0.87

Chemical Structure| 41011-01-2

[ 41011-01-2 ]

2-Bromo-1-(3-chlorophenyl)ethanone

Similarity: 0.85

Chemical Structure| 2040-05-3

[ 2040-05-3 ]

1-(2,6-Dichlorophenyl)ethanone

Similarity: 0.85

Ketones

Chemical Structure| 2631-72-3

[ 2631-72-3 ]

2-Bromo-1-(2,4-dichlorophenyl)ethanone

Similarity: 0.95

Chemical Structure| 75815-22-4

[ 75815-22-4 ]

2-Bromo-2'-chloropropiophenone

Similarity: 0.88

Chemical Structure| 53631-13-3

[ 53631-13-3 ]

2-Bromo-1-(3,5-dichlorophenyl)ethanone

Similarity: 0.87

Chemical Structure| 41011-01-2

[ 41011-01-2 ]

2-Bromo-1-(3-chlorophenyl)ethanone

Similarity: 0.85

Chemical Structure| 2040-05-3

[ 2040-05-3 ]

1-(2,6-Dichlorophenyl)ethanone

Similarity: 0.85

; ;