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[ CAS No. 22080-96-2 ] {[proInfo.proName]}

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Chemical Structure| 22080-96-2
Chemical Structure| 22080-96-2
Structure of 22080-96-2 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 22080-96-2 ]

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Product Details of [ 22080-96-2 ]

CAS No. :22080-96-2 MDL No. :MFCD01407645
Formula : C9H10O4 Boiling Point : -
Linear Structure Formula :- InChI Key :HZWPJAZIRZFCGX-UHFFFAOYSA-N
M.W : 182.17 Pubchem ID :529894
Synonyms :

Calculated chemistry of [ 22080-96-2 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.22
Num. rotatable bonds : 3
Num. H-bond acceptors : 4.0
Num. H-bond donors : 1.0
Molar Refractivity : 46.84
TPSA : 55.76 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -7.42 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.44
Log Po/w (XLOGP3) : -0.01
Log Po/w (WLOGP) : 1.22
Log Po/w (MLOGP) : 0.24
Log Po/w (SILICOS-IT) : 1.51
Consensus Log Po/w : 0.88

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -1.11
Solubility : 14.2 mg/ml ; 0.0782 mol/l
Class : Very soluble
Log S (Ali) : -0.71
Solubility : 35.4 mg/ml ; 0.194 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.03
Solubility : 1.72 mg/ml ; 0.00942 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.35

Safety of [ 22080-96-2 ]

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 [ 22080-96-2 ]

* 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 [ 22080-96-2 ]

[ 22080-96-2 ] Synthesis Path-Downstream   1~1

  • 1
  • [ 22080-96-2 ]
  • [ 76350-90-8 ]
  • 2,6-dimethoxy-4-((2-methyl-[1,1'-biphenyl]-3-yl)methoxy)benzaldehyde [ No CAS ]
YieldReaction ConditionsOperation in experiment
56% With di-isopropyl azodicarboxylate; triphenylphosphine; In tetrahydrofuran; at 20℃; for 20h;Cooling with ice; To the ice-cooled solution of 2 , 6-dimethoxy-4- [ (2-methyl-3- phenylphenyl) methoxy] benzaldehyde 14 (0.92 g, 5.04 mmol) , triphenylphosphine (1.45 g, 5.55 mmol) and compound 4 (1.0 g, 5.04 mmol) in dry THF (21 mL) , diisopropyl azodicarboxylate (DIAD) (1.08 mL, 5.55 mmol) in THF (21 mL) was added dropwise. The resulting yellow solution was allowed to warm to room temperature and 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 as colourless solid (1.02 g, yield: 56%). mp: 161.5-162.0 C; 1H NMR (600 MHz, DMSO-d6) delta[ ppm] : 10.37 (s, 1H) , 7.44-7.40 (m, 3H) , 7.37 (m, 1H) , 7.32 -7.28 (m, 4H) , 6.20 (s, 2H) , 5.16 (s, 2H) , 3.89 (s, 6H) , 2.27 (s, 3H) ; 13C NMR (151 MHz, DMSO-d6) delta [ppm]: 187.9, 165.6, 164.3, 143.4, 141.9, 134.7, 134.3, 130.8, 129.5, 128.5, 128.3, 127.1, 125.9, 109.1, 91.1, 69.7, 56.2, 16.4; IR V (ATR cm-1) 3013, 2936, 1668, 1607, 1607, 1582, 1465, 1166; HRMS (ESI-TOF) Calcd C23H2204 [M+Na]+ : 385.1416; found [M+Na]+ : 385.1420
With di-isopropyl azodicarboxylate; triphenylphosphine; In tetrahydrofuran; at 0 - 20℃; Diisopropyl azodicarboxylate (2.158 mL, 11.10 mmol) in THF (50 mL) was added dropwise to a cooled (0 C) solution of 4-hydroxy-2,6-dimethoxybenzaldehyde (1.838 g, 10.09 mmol), triphenylphosphine (2.91 g, 11.10 mmol) and 2-methyl-[l,l'- biphenyl]-3-yl)methanol (2 g, 10.09 mmol) in dry THF (50 mL). The resulting yellow solution was allowed to slowly warm to room temperature with stirring overnight. 1H NMR (500MHz, CHLOROFORM-d) delta 10.40 (s, 1H), 7.48-7.42 (m, 3H), 7.40 (d, J=7.6 Hz, 1H), 7.36-7.30 (m, 4H), 6.23 (s, 2H), 5.19 (s, 2H), 3.94-3.89 (m, 6H), 2.30 (s, 3H). Rf = 0.55 1 : 1 ethyl acetate :hexanes.
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Technical Information

? Acidity of Phenols ? 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 ? Grignard Reaction ? Halogenation of Phenols ? Hantzsch Dihydropyridine Synthesis ? Heat of Combustion ? Henry Nitroaldol Reaction ? Horner-Wadsworth-Emmons Reaction ? Hydride Reductions ? Hydrogenolysis of Benzyl Ether ? Julia-Kocienski Olefination ? Knoevenagel Condensation ? 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 Amines ? Reactions of Benzene and Substituted Benzenes ? Reactions of Ethers ? Reformatsky Reaction ? Reimer-Tiemann Reaction ? Schlosser Modification of the Wittig Reaction ? Schmidt Reaction ? Stetter Reaction ? Stobbe Condensation ? Tebbe Olefination ? Ugi Reaction ? Vilsmeier-Haack Reaction ? Wittig Reaction ? Wolff-Kishner Reduction
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