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[ CAS No. 1849-76-9 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
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Inaccessible (Haz class 6.1), Domestic USD 80+
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Chemical Structure| 1849-76-9
Chemical Structure| 1849-76-9
Structure of 1849-76-9 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 1849-76-9 ]

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Product Citations

Product Details of [ 1849-76-9 ]

CAS No. :1849-76-9 MDL No. :MFCD04129026
Formula : C7H4BrClO2 Boiling Point : No data available
Linear Structure Formula :- InChI Key :ITSXSHQWMYYQQY-UHFFFAOYSA-N
M.W : 235.46 Pubchem ID :3726523
Synonyms :

Calculated chemistry of [ 1849-76-9 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 46.56
TPSA : 37.3 ?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) : -6.07 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.61
Log Po/w (XLOGP3) : 2.35
Log Po/w (WLOGP) : 2.62
Log Po/w (MLOGP) : 2.13
Log Po/w (SILICOS-IT) : 2.82
Consensus Log Po/w : 2.31

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.12
Solubility : 0.179 mg/ml ; 0.000762 mol/l
Class : Soluble
Log S (Ali) : -2.77
Solubility : 0.397 mg/ml ; 0.00169 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.25
Solubility : 0.134 mg/ml ; 0.000568 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.53

Safety of [ 1849-76-9 ]

Signal Word:Danger Class:6.1
Precautionary Statements:P301+P310 UN#:2811
Hazard Statements:H301 Packing Group:Ⅲ
GHS Pictogram:

Application In Synthesis of [ 1849-76-9 ]

* 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 [ 1849-76-9 ]

[ 1849-76-9 ] Synthesis Path-Downstream   1~12

  • 1
  • [ 2420-16-8 ]
  • [ 1849-76-9 ]
  • 2
  • [ 67-56-1 ]
  • [ 57018-10-7 ]
  • [ 1849-76-9 ]
  • 2-bromo-6-chloro-4-methoxymethyl-phenol [ No CAS ]
  • [ 227766-67-8 ]
  • 2-(2-bromo-6-chloro-4-methoxymethyl-phenoxy)-6-chloro-4-methoxy-4-methyl-cyclohexa-2,5-dienone [ No CAS ]
  • 3
  • [ 1849-76-9 ]
  • [ 77-78-1 ]
  • [ 161565-36-2 ]
  • 4
  • [ 1849-76-9 ]
  • 6'-chlorisoplagiochin C [ No CAS ]
  • 5
  • [ 1849-76-9 ]
  • 6',12-dichlorisoplagiochin D [ No CAS ]
  • 6
  • [ 1849-76-9 ]
  • (3-chloro-5-formyl-2-methoxyphenyl)boronic acid [ No CAS ]
  • 7
  • [ 1849-76-9 ]
  • [ 511295-07-1 ]
  • 8
  • [ 1849-76-9 ]
  • [ 511295-10-6 ]
  • 9
  • [ 1849-76-9 ]
  • bazzanin A tetramethylether [ No CAS ]
  • 10
  • [ 1849-76-9 ]
  • [ 511295-24-2 ]
  • 11
  • [ 1849-76-9 ]
  • [ 511295-22-0 ]
  • 12
  • [ 1849-76-9 ]
  • 6'-chloroisoplagiochin D [ No CAS ]
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Technical Information

? Acidity of Phenols ? Alkyl Halide Occurrence ? Appel Reaction ? Barbier Coupling Reaction ? Baylis-Hillman Reaction ? Benzylic Oxidation ? Birch Reduction ? Blanc Chloromethylation ? Bucherer-Bergs Reaction ? Buchwald-Hartwig C-N Bond and C-O Bond Formation Reactions ? Chan-Lam Coupling Reaction ? Chugaev Reaction ? Clemmensen Reduction ? Complex Metal Hydride Reductions ? Corey-Chaykovsky Reaction ? Corey-Fuchs Reaction ? Corey-Kim Oxidation ? Dess-Martin Oxidation ? Electrophilic Substitution of the Phenol Aromatic Ring ? Etherification Reaction of Phenolic Hydroxyl Group ? Fischer Indole Synthesis ? Friedel-Crafts Reaction ? General Reactivity ? Grignard Reaction ? Halogenation of Phenols ? Hantzsch Dihydropyridine Synthesis ? Henry Nitroaldol Reaction ? Hiyama Cross-Coupling Reaction ? Horner-Wadsworth-Emmons Reaction ? Hydride Reductions ? Hydrogenolysis of Benzyl Ether ? Jones Oxidation ? Julia-Kocienski Olefination ? Kinetics of Alkyl Halides ? Knoevenagel Condensation ? Kumada Cross-Coupling Reaction ? Leuckart-Wallach Reaction ? Martin's Sulfurane Dehydrating Reagent ? McMurry Coupling ? Meerwein-Ponndorf-Verley Reduction ? Mitsunobu Reaction ? Moffatt Oxidation ? Mukaiyama Aldol Reaction ? Nozaki-Hiyama-Kishi Reaction ? Oxidation of Alcohols by DMSO ? Oxidation of Phenols ? Passerini Reaction ? Paternò-Büchi Reaction ? Pechmann Coumarin Synthesis ? Petasis Reaction ? Pictet-Spengler Tetrahydroisoquinoline Synthesis ? Preparation of Alcohols ? Preparation of Aldehydes and Ketones ? Preparation of Alkylbenzene ? Preparation of Amines ? Prins Reaction ? Reactions of Alcohols ? Reactions of Aldehydes and Ketones ? Reactions of Alkyl Halides with Reducing Metals ? Reactions of Amines ? Reactions of Benzene and Substituted Benzenes ? Reactions of Dihalides ? Reactions with Organometallic Reagents ? Reformatsky Reaction ? Reimer-Tiemann Reaction ? Ritter Reaction ? Schlosser Modification of the Wittig Reaction ? Schmidt Reaction ? Sharpless Olefin Synthesis ? Stetter Reaction ? Stille Coupling ? Stobbe Condensation ? Substitution and Elimination Reactions of Alkyl Halides ? Suzuki Coupling ? Swern Oxidation ? Tebbe Olefination ? Ugi Reaction ? Vilsmeier-Haack Reaction ? Wittig Reaction ? Wolff-Kishner Reduction
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