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[ CAS No. 20035-32-9 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 20035-32-9
Chemical Structure| 20035-32-9
Structure of 20035-32-9 * Storage: {[proInfo.prStorage]}

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Product Citations

Product Details of [ 20035-32-9 ]

CAS No. :20035-32-9 MDL No. :MFCD11100992
Formula : C7H5BrO2 Boiling Point : No data available
Linear Structure Formula :- InChI Key :USCBCBWUZOPHNV-UHFFFAOYSA-N
M.W : 201.02 Pubchem ID :14759395
Synonyms :

Calculated chemistry of [ 20035-32-9 ]      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 : 1.0
Molar Refractivity : 41.55
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) : -6.23 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.42
Log Po/w (XLOGP3) : 1.83
Log Po/w (WLOGP) : 1.97
Log Po/w (MLOGP) : 1.55
Log Po/w (SILICOS-IT) : 2.18
Consensus Log Po/w : 1.79

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.62
Solubility : 0.485 mg/ml ; 0.00241 mol/l
Class : Soluble
Log S (Ali) : -2.23
Solubility : 1.17 mg/ml ; 0.00584 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.63
Solubility : 0.473 mg/ml ; 0.00236 mol/l
Class : Soluble

Medicinal Chemistry

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

Safety of [ 20035-32-9 ]

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

Application In Synthesis of [ 20035-32-9 ]

* 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.

  • Upstream synthesis route of [ 20035-32-9 ]
  • Downstream synthetic route of [ 20035-32-9 ]

[ 20035-32-9 ] Synthesis Path-Upstream   1~6

  • 1
  • [ 100-83-4 ]
  • [ 20035-32-9 ]
YieldReaction ConditionsOperation in experiment
35.5 g With bromine In dichloromethane; water at 0℃; Inert atmosphere Reaction step: 35.4 g of 3-hydroxybenzaldehyde and 212 ml of dichloromethane were added to a clean reaction vessel, and the mixture was replaced with vacuum nitrogen three times, stirred and cooled to below 0 ° C, 35.4 g of liquid bromine was added dropwise, and 250 ml of water was added after completion of the reaction. Adjust the pH to neutral with liquid alkali, filter by cooling, add 354ml of wet product toluene to dissolve, separate the water layer, warm the organic phase to reflux, filter by temperature, and dry to obtain 4-bromo-3-hydroxy-benzaldehyde 35.5. g.
Reference： [1] Synthetic Communications, 2010, vol. 40, # 5, p. 647 - 653
[2] Bioorganic and Medicinal Chemistry, 2014, vol. 22, # 4, p. 1285 - 1302
[3] Patent: CN109053443, 2018, A, . Location in patent: Paragraph 0025; 0034; 0051-0054; 0059; 0074-0077; 0097-0100
  • 2
  • [ 2737-19-1 ]
  • [ 20035-32-9 ]
Reference： [1] Organic letters, 2002, vol. 4, # 16, p. 2711 - 2714
  • 3
  • [ 100-83-4 ]
  • [ 2973-80-0 ]
  • [ 3111-51-1 ]
  • [ 20035-32-9 ]
Reference： [1] Tetrahedron, 2010, vol. 66, # 34, p. 6928 - 6935
  • 4
  • [ 100-83-4 ]
  • [ 2973-80-0 ]
  • [ 20035-32-9 ]
Reference： [1] Chemistry - A European Journal, 2007, vol. 13, # 30, p. 8543 - 8563
  • 5
  • [ 108-39-4 ]
  • [ 20035-32-9 ]
Reference： [1] Patent: CN109053443, 2018, A,
  • 6
  • [ 122-46-3 ]
  • [ 20035-32-9 ]
Reference： [1] Patent: CN109053443, 2018, A,
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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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