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[ CAS No. 90390-49-1 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 90390-49-1
Chemical Structure| 90390-49-1
Structure of 90390-49-1 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 90390-49-1 ]

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Product Citations

Product Details of [ 90390-49-1 ]

CAS No. :90390-49-1 MDL No. :MFCD02261734
Formula : C7H4ClFO Boiling Point : No data available
Linear Structure Formula :- InChI Key :QWBYWPJNPKGEBO-UHFFFAOYSA-N
M.W : 158.56 Pubchem ID :2734839
Synonyms :

Calculated chemistry of [ 90390-49-1 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 36.8
TPSA : 17.07 ?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) : -5.77 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.62
Log Po/w (XLOGP3) : 2.11
Log Po/w (WLOGP) : 2.71
Log Po/w (MLOGP) : 2.48
Log Po/w (SILICOS-IT) : 3.04
Consensus Log Po/w : 2.39

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 2.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -2.53
Solubility : 0.468 mg/ml ; 0.00295 mol/l
Class : Soluble
Log S (Ali) : -2.1
Solubility : 1.26 mg/ml ; 0.00796 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.23
Solubility : 0.0938 mg/ml ; 0.000592 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.32

Safety of [ 90390-49-1 ]

Signal Word:Warning Class:
Precautionary Statements:P280-P305+P351+P338 UN#:
Hazard Statements:H302 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 90390-49-1 ]

* 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 [ 90390-49-1 ]

[ 90390-49-1 ] Synthesis Path-Downstream   1~1

  • 1
  • [ 90390-49-1 ]
  • [ 405939-39-1 ]
  • tert-butyl (5-((3-chloro-5-fluorophenyl)(hydroxy)methyl)thiazol-2-yl)carbamate [ No CAS ]
YieldReaction ConditionsOperation in experiment
15% Dissolved ferf-butyl (5-bromothiazol-2-yl)carbamate (0.5 g, 2.49 mmol) in tetrahydrofuran (12.4 ml_ ) and cooled to -78 C. Carefully added n-butyllithium (1 .6M in hexanes, 1 .59 ml_, 3.98 mmol) and stirred for 10 minutes, followed by 3-chloro-5-fluorobenzaldehyde (424 mI_, 3.48 mmol). Quenched with saturated aqueous ammonium chloride (15 ml_) and extracted with ethyl acetate (20 ml_). Washed with brine (15 ml_), then dried over sodium sulfate. Filtered, then concentrated in vacuo. Purified reaction by column chromatography (eluting with 0-50% ethyl acetate/hexanes through 40g of silica gel) to give ferf-butyl (5-((3-chloro-5-fluorophenyl)(hydroxy)methyl)thiazol-2-yl)carbamate as an orange oil (138mg, 0.384 mmol, 15%). NMR (300 MHz, Chloroform-d) d 7.25 - 6.95 (m, 4H), 5.99 (s, 1 H), 1 .54 (s, 9H).
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Technical Information

? Alkyl Halide Occurrence ? Barbier Coupling Reaction ? Baylis-Hillman Reaction ? Benzylic Oxidation ? Birch Reduction ? Blanc Chloromethylation ? Bucherer-Bergs Reaction ? Clemmensen Reduction ? Complex Metal Hydride Reductions ? Corey-Chaykovsky Reaction ? Corey-Fuchs Reaction ? Fischer Indole Synthesis ? Friedel-Crafts Reaction ? General Reactivity ? Grignard Reaction ? Hantzsch Dihydropyridine Synthesis ? Henry Nitroaldol Reaction ? Hiyama Cross-Coupling Reaction ? Horner-Wadsworth-Emmons Reaction ? Hydride Reductions ? Hydrogenolysis of Benzyl Ether ? Julia-Kocienski Olefination ? Kinetics of Alkyl Halides ? Knoevenagel Condensation ? Kumada Cross-Coupling Reaction ? Leuckart-Wallach Reaction ? McMurry Coupling ? Meerwein-Ponndorf-Verley Reduction ? Mukaiyama Aldol Reaction ? Nozaki-Hiyama-Kishi Reaction ? Passerini Reaction ? Paternò-Büchi Reaction ? Petasis Reaction ? 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 ? Reformatsky Reaction ? Schlosser Modification of the Wittig Reaction ? Schmidt Reaction ? Stetter Reaction ? 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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