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Antibiotic and Antivirus
Structure
Aryls
chlorophenyl
2-Bromo-1-(3-chlorophenyl)ethanone
Antibiotic and Antivirus
Chemistry Pharmaceutical Intermediate
Structure
Organic Building Blocks Antidepressants
Aryls
Bromides Chlorides Ketones Tetracycline Benzene Compounds Amibegron
chlorophenyl
2-bromoethanone

[ CAS No. 41011-01-2 ] {[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)
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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+
Chemical Structure| 41011-01-2
Chemical Structure| 41011-01-2
Structure of 41011-01-2 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 41011-01-2 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 41011-01-2 ]

SDS Specification
Alternatived Products of [ 41011-01-2 ]
Product Citations

Product Details of [ 41011-01-2 ]

CAS No. :41011-01-2 MDL No. :MFCD00792669
Formula : C8H6BrClO Boiling Point : No data available
Linear Structure Formula :- InChI Key :KJVRURZDIOVSSQ-UHFFFAOYSA-N
M.W : 233.49 Pubchem ID :38738
Synonyms :

Calculated chemistry of [ 41011-01-2 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 11
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 : 49.52
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) : -5.38 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.99
Log Po/w (XLOGP3) : 3.3
Log Po/w (WLOGP) : 2.92
Log Po/w (MLOGP) : 2.82
Log Po/w (SILICOS-IT) : 3.33
Consensus Log Po/w : 2.87

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.64
Solubility : 0.0537 mg/ml ; 0.00023 mol/l
Class : Soluble
Log S (Ali) : -3.33
Solubility : 0.108 mg/ml ; 0.000463 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.23
Solubility : 0.0139 mg/ml ; 0.0000594 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.62

Safety of [ 41011-01-2 ]

Signal Word:Danger Class:8
Precautionary Statements:P501-P260-P264-P280-P303+P361+P353-P301+P330+P331-P363-P304+P340+P310-P305+P351+P338+P310-P405 UN#:3261
Hazard Statements:H314 Packing Group:Ⅲ
GHS Pictogram:

Tags: 41011-01-2 synthesis path| 41011-01-2 SDS| 41011-01-2 COA| 41011-01-2 purity| 41011-01-2 application| 41011-01-2 NMR| 41011-01-2 COA| 41011-01-2 structure

Recommend Products
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Isomers
Categories
Antibiotic and Antivirus
Structure
Tetracycline
chlorophenyl
Chemistry
Organic Building Blocks
Bromides
2-bromoethanone
Chemistry
Organic Building Blocks
Chlorides
chlorophenyl
Chemistry
Organic Building Blocks
Ketones
2-bromoethanone
Chemistry
Organic Building Blocks
Aryls
Chemistry
Organic Building Blocks
Benzene Compounds
Pharmaceutical Intermediate
Antidepressants
Amibegron

Technical Information

• Alkyl Halide Occurrence • Baeyer-Villiger Oxidation • Barbier Coupling Reaction • Baylis-Hillman Reaction • Benzylic Oxidation • Birch Reduction • Blanc Chloromethylation • Bucherer-Bergs Reaction • Clemmensen Reduction • Corey-Bakshi-Shibata (CBS) Reduction • Corey-Chaykovsky Reaction • Fischer Indole Synthesis • Friedel-Crafts Reaction • General Reactivity • Grignard Reaction • Henry Nitroaldol Reaction • Hiyama Cross-Coupling Reaction • Horner-Wadsworth-Emmons Reaction • Hydride Reductions • Hydrogenolysis of Benzyl Ether • Kinetics of Alkyl Halides • Kumada Cross-Coupling Reaction • Lawesson's Reagent • Leuckart-Wallach Reaction • McMurry Coupling • Meerwein-Ponndorf-Verley Reduction • Passerini Reaction • Paternò-Büchi Reaction • Petasis Reaction • Peterson Olefination • Pictet-Spengler Tetrahydroisoquinoline Synthesis • Preparation of Aldehydes and Ketones • Preparation of Alkylbenzene • Preparation of Amines • Prins Reaction • Reactions of Aldehydes and Ketones • Reactions of Alkyl Halides with Reducing Metals • Reactions of Amines • Reactions of Benzene and Substituted Benzenes • Reactions of Dihalides • Reformatsky Reaction • Robinson Annulation • Schlosser Modification of the Wittig Reaction • Schmidt Reaction • Specialized Acylation Reagents-Ketenes • Stille Coupling • Stobbe Condensation • Substitution and Elimination Reactions of Alkyl Halides • Suzuki Coupling • Tebbe Olefination • Ugi Reaction • Vilsmeier-Haack Reaction • Wittig Reaction • Wolff-Kishner Reduction
Historical Records

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[ 41011-01-2 ]

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