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[ CAS No. 2973-78-6 ] {[proInfo.proName]}

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Chemical Structure| 2973-78-6
Chemical Structure| 2973-78-6
Structure of 2973-78-6 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 2973-78-6 ]

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Product Citations

Product Details of [ 2973-78-6 ]

CAS No. :2973-78-6 MDL No. :MFCD00017348
Formula : C7H5BrO2 Boiling Point : No data available
Linear Structure Formula :HOC6H3(Br)CHO InChI Key :UOTMHAOCAJROQF-UHFFFAOYSA-N
M.W : 201.02 Pubchem ID :76308
Synonyms :

Calculated chemistry of [ 2973-78-6 ]      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) : 1.52
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 : 1.81

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 : 1.15

Safety of [ 2973-78-6 ]

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

Application In Synthesis of [ 2973-78-6 ]

* 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 [ 2973-78-6 ]

[ 2973-78-6 ] Synthesis Path-Downstream   1~2

  • 1
  • [ 2973-78-6 ]
  • [ 76350-90-8 ]
  • 3-bromo-4-((2-methyl-[1,1'-biphenyl]-3-yl)methoxy)benzaldehyde [ No CAS ]
YieldReaction ConditionsOperation in experiment
35% With di-isopropyl azodicarboxylate; triphenylphosphine; In tetrahydrofuran; at 20℃; for 20h;Cooling with ice; To the ice-cooled solution of 3-bromo-4-hydroxybenzaldehyde 10 (0.71 g, 3.51 mmol) , triphenylphosphine (1.02 g, 3.89 mmol) and compound 4 (0.70 g, 0.52 mmol) in dry THF (21 mL) , diisopropyl azodicarboxylate (DIAD) (0.735 mL, 3.89 mmol) in THF (21 mL) was added dropwise. The resulting yellow solution was allowed to warm to room temperature and was stirred for additional 20 h. The mixture was concentrated under reduced pressure. The residue was purified by flash chromatography on silica gel using 0-60% ethyl acetate in hexane . Recrystallization from MeOH yielded colourless solid (0.47 g, yield: 35%) .mp: 108.0-110.0 C; 1H NMR (600MHz, DMSO-d6) delta[ ppm]: 9.87 (s, 1H) , 8.14 (d, J=2.0 Hz, 1H) , 7.97 (dd, Jl= 6.5 Hz, J2=2.0 Hz, 1H) , 7.54 (m, 2H) , 7.46 (m, 2H) , 7.39 (m, 1H) , 7.33-7, 30 (m, 3H) , 7.22 (dd, Jl= 6.5 Hz, J2= 1 Hz, 1H) , 5.39 (s, 2H) , 2.23 (s, 3H) ; 13C NMR (151MHz, DMSO-d6) delta [ppm]: 190.6, 159.2, 142.2, 141.2, 134.6, 134.0, 133.9, 131.2, 130.8, 129.8, 129.2, 128.3, 127.5, 127.0, 125.6, 114.1, 111.9, 69.8, 15.9; IR V (ATR cm-1) 3063, 2852, 1689, 1594, 1278, 1254, 1189, 1048; HRMS (ESI-TOF) Calcd C21H17Br02 [M+Na]+: 403.0310; found [M+Na]+: 403.0302.
106.9 mg With di-isopropyl azodicarboxylate; triphenylphosphine; In tetrahydrofuran; at 0 - 20℃; To a cooled (0C) solution of 3-bromo-4-hydroxybenzaldehyde (101 mg, 0.5 mmol), triphenylphosphine (146 mg, 0.555 mmol) and (2-methyl-[l,l'-biphenyl]-3- yl)methanol (100 mg, 0.504 mmol) in dry THF (3 mL) was added dropwise of diisopropyl azodicarboxylate (0.108 mL, 0.555 mmol) in THF (3 mL). The resulting yellow solution was allowed to slowly warm to room temperature while stirring overnight. Excess solvent was evaporated by rotary evaporation. The crude residue was dissolved in methanol and purified via preparative LC/MS with the following conditions: Column: Waters XBridge CI 8, 19 x 200 mm, 5-muiotaeta particles; Guard Column: Waters XBridge CI 8, 19 x 10 mm, 5-muiotaeta particles; Mobile Phase A: water with 20-mM ammonium acetate; Mobile Phase B: 95:5 acetonitrile: water with 20-mM ammonium acetate; Gradient: 30-100% B over 20 minutes, then a 4-minute hold at 100% B; Flow: 20 mL/min. Fractions containing the desired product were combined and dried via centrifugal evaporation. The yield of the product was 106.9 mg, and its estimated purity by LCMS analysis was 100%. LC/MS Method A: 3.1 minutes, M+1= 381.0, EM = 380.0.
  • 2
  • [ 3528-17-4 ]
  • [ 2973-78-6 ]
  • ((Z)-3-(3-bromo-4-hydroxybenzylidene)thiochroman-4-one) [ No CAS ]
YieldReaction ConditionsOperation in experiment
26% With hydrogenchloride; acetic acid; In water; at 60℃; for 72h; For the synthesis of compound g (MHY1498, (Z)-3-(3-bromo-4-hydroxybenzylidene)thiochroman-4-one), a solution of 3-bromo-4-hydroxybenzaldehyde (100 mg, 0.50 mmol) and thiochroman-4-one(53 L, 0.40 mmol) in 1.0MHCl acetic acid (0.5 mL) and 12.0M hydrochloric acid (0.02 mL) was heatedat 60 C for three days. The reaction mixture was divided between dichloromethane and water, and the organic layer was dried over anhydrous MgSO4, filtered, and evaporated in vacuo. The resultant residue was recrystallized in methanol and water to give MHY1498 (35.9 mg, 26%) as a yellow solid.
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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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