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[ CAS No. 15930-53-7 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 15930-53-7
Chemical Structure| 15930-53-7
Structure of 15930-53-7 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 15930-53-7 ]

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Product Details of [ 15930-53-7 ]

CAS No. :15930-53-7 MDL No. :MFCD00022952
Formula : C8H5BrO3 Boiling Point : -
Linear Structure Formula :- InChI Key :CSQUXTSIDQURDV-UHFFFAOYSA-N
M.W : 229.03 Pubchem ID :95062
Synonyms :

Calculated chemistry of [ 15930-53-7 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.12
Num. rotatable bonds : 1
Num. H-bond acceptors : 3.0
Num. H-bond donors : 0.0
Molar Refractivity : 45.59
TPSA : 35.53 ?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) : -6.36 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.96
Log Po/w (XLOGP3) : 1.89
Log Po/w (WLOGP) : 1.99
Log Po/w (MLOGP) : 1.26
Log Po/w (SILICOS-IT) : 2.71
Consensus Log Po/w : 1.96

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.75
Solubility : 0.403 mg/ml ; 0.00176 mol/l
Class : Soluble
Log S (Ali) : -2.26
Solubility : 1.26 mg/ml ; 0.00551 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.96
Solubility : 0.252 mg/ml ; 0.0011 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.13

Safety of [ 15930-53-7 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P305+P351+P338 UN#:N/A
Hazard Statements:H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 15930-53-7 ]

* 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 [ 15930-53-7 ]

[ 15930-53-7 ] Synthesis Path-Downstream   1~3

  • 1
  • [ 57497-39-9 ]
  • [ 15930-53-7 ]
  • CH2O2C6H2BrCHNOC(CH3)3 [ No CAS ]
  • 2
  • [ 3325-11-9 ]
  • [ 15930-53-7 ]
  • [ 126-81-8 ]
  • 3,3-dimethyl-3,4-dihydro[1,3]dioxolo[4,5-b]quinolino[2,3,4-kl][1,2,3]triazolo[1,5,4-fg]acridin-1(2H)-one [ No CAS ]
  • 3
  • [ 456-14-4 ]
  • [ 15930-53-7 ]
  • [ 1255516-37-0 ]
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Technical Information

? Acyl Group Substitution ? Alkyl Halide Occurrence ? Barbier Coupling Reaction ? Baylis-Hillman Reaction ? Bouveault-Blanc Reduction ? Bucherer-Bergs Reaction ? Buchwald-Hartwig C-N Bond and C-O Bond Formation Reactions ? Catalytic Hydrogenation ? Chan-Lam Coupling Reaction ? Clemmensen Reduction ? Complex Metal Hydride Reductions ? Corey-Chaykovsky Reaction ? Corey-Fuchs Reaction ? Ester Cleavage ? Fischer Indole Synthesis ? General Reactivity ? Grignard Reaction ? Hantzsch Dihydropyridine Synthesis ? Henry Nitroaldol Reaction ? Hiyama Cross-Coupling Reaction ? Horner-Wadsworth-Emmons Reaction ? Hydride Reductions ? Julia-Kocienski Olefination ? Kinetics of Alkyl Halides ? Knoevenagel Condensation ? Kumada Cross-Coupling Reaction ? Leuckart-Wallach Reaction ? Mannich Reaction ? McMurry Coupling ? Meerwein-Ponndorf-Verley Reduction ? Mukaiyama Aldol Reaction ? Nomenclature of Ethers ? Nozaki-Hiyama-Kishi Reaction ? Passerini Reaction ? Paternò-Büchi Reaction ? Petasis Reaction ? Pictet-Spengler Tetrahydroisoquinoline Synthesis ? Preparation of Aldehydes and Ketones ? 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 Dihalides ? Reactions of Ethers ? Reactions with Organometallic Reagents ? Reformatsky Reaction ? Schlosser Modification of the Wittig Reaction ? Schmidt Reaction ? Specialized Acylation Reagents-Carbodiimides and Related Reagents ? Specialized Acylation Reagents-Vilsmeier Reagent ? Stetter Reaction ? Stille Coupling ? Stobbe Condensation ? Substitution and Elimination Reactions of Alkyl Halides ? Suzuki Coupling ? Tebbe Olefination ? Ugi Reaction ? Wittig Reaction ? Wolff-Kishner Reduction
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