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[ CAS No. 7507-86-0 ] {[proInfo.proName]}

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Chemical Structure| 7507-86-0
Chemical Structure| 7507-86-0
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Quality Control of [ 7507-86-0 ]

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Product Citations

Product Details of [ 7507-86-0 ]

CAS No. :7507-86-0 MDL No. :MFCD00463817
Formula : C8H7BrO2 Boiling Point : No data available
Linear Structure Formula :- InChI Key :XNHKTMIWQCNZST-UHFFFAOYSA-N
M.W : 215.04 Pubchem ID :344480
Synonyms :

Calculated chemistry of [ 7507-86-0 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.12
Num. rotatable bonds : 2
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 46.02
TPSA : 26.3 ?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) : -5.74 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.06
Log Po/w (XLOGP3) : 2.63
Log Po/w (WLOGP) : 2.27
Log Po/w (MLOGP) : 1.86
Log Po/w (SILICOS-IT) : 2.65
Consensus Log Po/w : 2.29

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.1
Solubility : 0.17 mg/ml ; 0.000791 mol/l
Class : Soluble
Log S (Ali) : -2.83
Solubility : 0.316 mg/ml ; 0.00147 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.33
Solubility : 0.0999 mg/ml ; 0.000465 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.34

Safety of [ 7507-86-0 ]

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

Application In Synthesis of [ 7507-86-0 ]

* 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 [ 7507-86-0 ]

[ 7507-86-0 ] Synthesis Path-Downstream   1~10

  • 1
  • [ 7507-86-0 ]
  • [ 56724-09-5 ]
  • 2
  • [ 7507-86-0 ]
  • [ 887581-09-1 ]
YieldReaction ConditionsOperation in experiment
95% To a stirred solution of bromobenzaldehyde 1b (1.0 g, 4.6 mmol) and methyl carbamate (524 mg, 7.0 mmol) in acetonitrile (12 mL), were added sequentially TFA (0.71 mL, 9.3 mmol) and tert-butyldiemthylsilane (TBDMSH) (1.53 mL, 9.3 mmol) and the resulting solution was stirred at 80 C for 6 h. The reaction mixture was concentrated in vacuo and the residue dissolved in a mixture of THF, MeOH and aq. LiOH [1.95 g, 46.5 mmol in H2O (5 mL)] (1:1:1, total 15 mL) and heated at 80 C for 16 h. The reaction mixture was cooled to RT and then treated with aqueous NaOH [700 mg in H2O (10 mL)] and the mixture was extracted with ethyl acetate (3 × 20 mL). The combined organic layers were washed with saturated NaCl solution, dried (Na2SO4), and filtered. Evaporation of the solvent and purification of the crude material by flash chromatography (short column, ethyl acetate/hexane, 1:1 to 100% ethyl acetate, then 5:95 methanol/ethyl acetate to 10:90 methanol/ethyl acetate) furnished the benzylamine 3b (960 mg, 95%) as pale yellowish viscous liquid. 1H NMR (400 MHz, CDCl3): = 7.40 (d, J = 8.6 Hz, 1H, Ar-H), 6.93 (d, J = 3.0 Hz, 1H, Ar-H), 6.67 (dd, J = 8.6, 3.0 Hz, 1H, Ar-H), 3.86 (s, 2H, CH2NH2), 3.78 (s, 3H, OCH3), 2.12 (br. s, 2H, CH2NH2); 13C NMR (100 MHz, CDCl3): = 159.3 (C), 142.5 (C), 133.4 (CH), 114.8 (CH), 114.1 (CH), 113.7 (C), 55.4 (OCH3), 46.8 (CH2NH2); HRMS (ESI) calcd for C8H11BrNO [M+H]+ 216.0018, found 216.0017.
  • 3
  • [ 1025707-93-0 ]
  • [ 7507-86-0 ]
  • (±)-3-hydroxy-2-(3-hydroxypropyl)-5-methoxy-2,3-dihydro-1H-inden-1-one [ No CAS ]
  • (±)-3-Hydroxy-2-(3-hydroxypropyl)-5-methoxy-2,3-dihydro-1H-inden-1-one [ No CAS ]
  • 4
  • [ 1025707-93-0 ]
  • [ 7507-86-0 ]
  • C13H14O3 [ No CAS ]
  • 5
  • [ 823-96-1 ]
  • [ 7507-86-0 ]
  • [ 56724-09-5 ]
YieldReaction ConditionsOperation in experiment
92% With tetrakis(triphenylphosphine) palladium(0); potassium carbonate; In 1,4-dioxane; for 23h;Reflux; To a degassed solution of 2-bromo-5-methoxybenzaldehyde (1.5 g, 7.04 mmol, Fluorochem) and trimethylboroxine (0.98 mL, 7.04 mmol) in 1,4-dioxane (80 mL) was added potassium carbonate (2.91 g, 21.1 mmol) and tetrakis(triphenylphosphine)palladium(0) (0.813 g, 0.70 mmol). The mixture was heated under reflux for about 20 h, then more tetrakis(triphenylphosphine)palladium(0) (0.200 g, 0.17 mmol) and trimethylboroxine (0.25 mL, 1.8 mmol) were added and the mixture was heated under reflux for about another 3 h. After cooling to rt the mixture was filtered over diatomaceous earth and concentrated in vacuo. The residue was purified by column chromatography (SiO2, diethyl ether/hexanes 1:3) to give 5-methoxy-2-methyl-benzaldehyde (0.97 g, 92%) as a colorless liquid. 1H-NMR (CDCl3, Bruker 400 MHz) 2.60 (3H, s); 3.83 (3H, s); 7.04 (1H, dd, J=8.5 Hz, 2.4 Hz); 7.16 (1H, d, J=8.5 Hz); 7.33 (1H, d, J=2.4 Hz); 10.2 (1H, s).
  • 6
  • [ 3325-11-9 ]
  • [ 7507-86-0 ]
  • [ 126-81-8 ]
  • 2-methoxy-12,12-dimethyl-12,13-dihydroquinolino[4,3,2-mn][1,2,3]triazolo[4,5,1-de]acridin-14(11H)-one [ No CAS ]
  • 7
  • [ 110-91-8 ]
  • [ 871231-45-7 ]
  • [ 7507-86-0 ]
  • 7-methoxy-9-morpholino-9H-fluoren-3-ol [ No CAS ]
  • 7-methoxy-9-morpholino-9H-fluoren-1-ol [ No CAS ]
  • 8
  • [ 871231-45-7 ]
  • [ 7507-86-0 ]
  • 7-methoxy-9H-fluorene-3,9-diol [ No CAS ]
  • 9
  • [ 32566-01-1 ]
  • [ 7507-86-0 ]
  • C22H17BrN2O [ No CAS ]
YieldReaction ConditionsOperation in experiment
In dimethyl sulfoxide; at 70℃; for 10h;Inert atmosphere; Schlenk technique; General procedure: To a schlenk tube (15 mL) containing a solution of <strong>[32566-01-1]2-(1H-indol-2-yl)aniline</strong> 3a (0.4 mmol) in DMSO (2 mL) was added 2-bromobenzaldehyde 4 (0.44 mmol) under nitrogen atmosphere.Then, the reaction mixture was stirred at 70C for 10 h until <strong>[32566-01-1]2-(1H-indol-2-yl)aniline</strong> 3a was consumed completely. Next, Pd(PPh3)2Cl2(0.02 mmol), [(t-Bu)3PH]BF4 (0.06 mmol) and Et3N (1.2 mmol) wereadded into the above reaction system under CO (1 atm) atmo-sphere. After being stirred at 120C for 5 h, the resulting mixturewas quenched with NH4Cl and extracted with ethyl acetate. Thecombined organic layer was washed with H2O and brine, and thendried over anhydrous Na2SO4. The solvent was removed underreduced pressure and the residue was puried by column chro-matography on silica gel (petroleum ether/ethyl acetate 5:1) toafford the corresponding indolo[1,2-c]isoindolo[2,1-a]quinazolin-5(16aH)-one 2.
  • 10
  • [ 7507-86-0 ]
  • [ 15666-97-4 ]
  • octyl 3-amino-4-cyano-7-methoxy-2-naphthoate [ No CAS ]
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Technical Information

? Acidity of Phenols ? Alkyl Halide Occurrence ? Barbier Coupling Reaction ? Baylis-Hillman Reaction ? Benzylic Oxidation ? Birch Reduction ? Blanc Chloromethylation ? Bucherer-Bergs Reaction ? Chan-Lam Coupling Reaction ? Clemmensen Reduction ? Complex Metal Hydride Reductions ? Corey-Chaykovsky Reaction ? Corey-Fuchs 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 ? 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 ? Nomenclature of Ethers ? Nozaki-Hiyama-Kishi Reaction ? Oxidation of Phenols ? Passerini Reaction ? Paternò-Büchi Reaction ? Pechmann Coumarin Synthesis ? Petasis Reaction ? 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 ? 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
Historical Records

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; ;