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[ CAS No. 1204-21-3 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
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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+
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Chemical Structure| 1204-21-3
Chemical Structure| 1204-21-3
Structure of 1204-21-3 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 1204-21-3 ]

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Product Citations

Product Details of [ 1204-21-3 ]

CAS No. :1204-21-3 MDL No. :MFCD00000198
Formula : C10H11BrO3 Boiling Point : No data available
Linear Structure Formula :- InChI Key :RGQNFYVSEWDUEI-UHFFFAOYSA-N
M.W : 259.10 Pubchem ID :70997
Synonyms :

Calculated chemistry of [ 1204-21-3 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 14
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.3
Num. rotatable bonds : 4
Num. H-bond acceptors : 3.0
Num. H-bond donors : 0.0
Molar Refractivity : 57.49
TPSA : 35.53 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.22 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.19
Log Po/w (XLOGP3) : 2.34
Log Po/w (WLOGP) : 2.28
Log Po/w (MLOGP) : 1.56
Log Po/w (SILICOS-IT) : 2.75
Consensus Log Po/w : 2.22

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.97
Solubility : 0.275 mg/ml ; 0.00106 mol/l
Class : Soluble
Log S (Ali) : -2.73
Solubility : 0.487 mg/ml ; 0.00188 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.86
Solubility : 0.0356 mg/ml ; 0.000137 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 2.1

Safety of [ 1204-21-3 ]

Signal Word:Danger Class:8
Precautionary Statements:P260-P264-P270-P280-P301+P330+P331-P303+P361+P353-P304+P340-P305+P351+P338-P310-P363-P405-P501 UN#:3261
Hazard Statements:H302-H314 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 1204-21-3 ]

* 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 [ 1204-21-3 ]

[ 1204-21-3 ] Synthesis Path-Downstream   1~2

  • 1
  • [ 1204-21-3 ]
  • [ 551-11-1 ]
  • [ 55987-38-7 ]
  • 2
  • [ 1204-21-3 ]
  • [ 2293-07-4 ]
  • [ 429621-26-1 ]
YieldReaction ConditionsOperation in experiment
74% In tetrahydrofuran; at 30℃; for 0.75h; N-(2,5-dimethoxyphenyl)-4-(4-methoxyphenyl)thiazol-2-amine (7c) The reaction of the l-(4-methoxyphenyl)thiourea (365mg, 2mM) and freshly synthesized 2- bromo-l-(2,5-dimethoxyphenyl)ethanone (520mg, 2mM) in anhydrous THF at 30C for 45 mins resulted in the formation of suspension, which was filtered and dried to yield the final product (74% yield). mp 104C. MS: m/z 343 (M + 1)+.
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Technical Information

• Acidity of Phenols • Alkyl Halide Occurrence • Baeyer-Villiger Oxidation • Barbier Coupling Reaction • Baylis-Hillman Reaction • Benzylic Oxidation • Birch Reduction • Blanc Chloromethylation • Bucherer-Bergs Reaction • Chan-Lam Coupling Reaction • Clemmensen Reduction • Corey-Bakshi-Shibata (CBS) Reduction • Corey-Chaykovsky Reaction • 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 • 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 • Nomenclature of Ethers • Oxidation of Phenols • Passerini Reaction • Paternò-Büchi Reaction • Pechmann Coumarin Synthesis • Petasis Reaction • Peterson Olefination • Pictet-Spengler Tetrahydroisoquinoline Synthesis • Preparation of Aldehydes and Ketones • Preparation of Alkylbenzene • Preparation of Amines • Preparation of Ethers • 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 • Reactions of Ethers • Reformatsky Reaction • Reimer-Tiemann 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
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