Home Cart Sign in  
Chemical Structure| 90-96-0 Chemical Structure| 90-96-0
Chemical Structure| 90-96-0

*Storage: Sealed in dry,Room Temperature.

Bis(4-methoxyphenyl)methanone

CAS No.: 90-96-0

4.5 *For Research Use Only !

Cat. No.: A275669 Purity: 98%

Change View

Size Price

USA Stock *0-1 Day

Global Stock *5-7 Days

In Stock
10g łÇǶÊÊ Inquiry Inquiry Login
25g łÇî¶ÊÊ Inquiry Inquiry Login
100g łÍó¶ÊÊ Inquiry Inquiry Login
500g łÇËò¶ÊÊ Inquiry Inquiry Login
1kg łËÿʶÊÊ Inquiry Inquiry Login

Please Login or Create an Account to: See VIP prices and availability

  • 10g

    łÇǶÊÊ

  • 25g

    łÇî¶ÊÊ

  • 100g

    łÍó¶ÊÊ

  • 500g

    łÇËò¶ÊÊ

  • 1kg

    łËÿʶÊÊ

In Stock

- +

Please Login or Create an Account to: See VIP prices and availability

  • 1-2 Day Shipping
  • High Quality
  • Technical Support Online Technical Q&A
Product Citations

Product Details of [ 90-96-0 ]

CAS No. :90-96-0
Formula : C15H14O3
Linear Structure Formula :CH3OC6H4COC6H4OCH3
M.W : 242.27
SMILES Code : COC1=CC=C(C=C1)C(=O)C1=CC=C(OC)C=C1
MDL No. :MFCD00008404
InChI Key :RFVHVYKVRGKLNK-UHFFFAOYSA-N
Pubchem ID :7032

Safety of [ 90-96-0 ]

GHS Pictogram:
Signal Word:Warning
Hazard Statements:H315-H319-H335
Precautionary Statements:P261-P305+P351+P338

Calculated chemistry of [ 90-96-0 ] Show Less

Physicochemical Properties

Num. heavy atoms 18
Num. arom. heavy atoms 12
Fraction Csp3 0.13
Num. rotatable bonds 4
Num. H-bond acceptors 3.0
Num. H-bond donors 0.0
Molar Refractivity 69.3
TPSA ?

Topological Polar Surface Area: Calculated from
Ertl P. et al. 2000 J. Med. Chem.

35.53 Ų

Lipophilicity

Log Po/w (iLOGP)?

iLOGP: in-house physics-based method implemented from
Daina A et al. 2014 J. Chem. Inf. Model.

2.77
Log Po/w (XLOGP3)?

XLOGP3: Atomistic and knowledge-based method calculated by
XLOGP program, version 3.2.2, courtesy of CCBG, Shanghai Institute of Organic Chemistry

3.57
Log Po/w (WLOGP)?

WLOGP: Atomistic method implemented from
Wildman SA and Crippen GM. 1999 J. Chem. Inf. Model.

2.93
Log Po/w (MLOGP)?

MLOGP: Topological method implemented from
Moriguchi I. et al. 1992 Chem. Pharm. Bull.
Moriguchi I. et al. 1994 Chem. Pharm. Bull.
Lipinski PA. et al. 2001 Adv. Drug. Deliv. Rev.

2.24
Log Po/w (SILICOS-IT)?

SILICOS-IT: Hybrid fragmental/topological method calculated by
FILTER-IT program, version 1.0.2, courtesy of SILICOS-IT, http://www.silicos-it.com

3.44
Consensus Log Po/w?

Consensus Log Po/w: Average of all five predictions

2.99

Water Solubility

Log S (ESOL):?

ESOL: Topological method implemented from
Delaney JS. 2004 J. Chem. Inf. Model.

-3.82
Solubility 0.0366 mg/ml ; 0.000151 mol/l
Class?

Solubility class: Log S scale
Insoluble < -10 < Poorly < -6 < Moderately < -4 < Soluble < -2 Very < 0 < Highly

Soluble
Log S (Ali)?

Ali: Topological method implemented from
Ali J. et al. 2012 J. Chem. Inf. Model.

-4.0
Solubility 0.0241 mg/ml ; 0.0000996 mol/l
Class?

Solubility class: Log S scale
Insoluble < -10 < Poorly < -6 < Moderately < -4 < Soluble < -2 Very < 0 < Highly

Moderately soluble
Log S (SILICOS-IT)?

SILICOS-IT: Fragmental method calculated by
FILTER-IT program, version 1.0.2, courtesy of SILICOS-IT, http://www.silicos-it.com

-5.12
Solubility 0.00182 mg/ml ; 0.0000075 mol/l
Class?

Solubility class: Log S scale
Insoluble < -10 < Poorly < -6 < Moderately < -4 < Soluble < -2 Very < 0 < Highly

Moderately soluble

Pharmacokinetics

GI absorption?

Gatrointestinal absorption: according to the white of the BOILED-Egg

High
BBB permeant?

BBB permeation: according to the yolk of the BOILED-Egg

Yes
P-gp substrate?

P-glycoprotein substrate: SVM model built on 1033 molecules (training set)
and tested on 415 molecules (test set)
10-fold CV: ACC=0.72 / AUC=0.77
External: ACC=0.88 / AUC=0.94

No
CYP1A2 inhibitor?

Cytochrome P450 1A2 inhibitor: SVM model built on 9145 molecules (training set)
and tested on 3000 molecules (test set)
10-fold CV: ACC=0.83 / AUC=0.90
External: ACC=0.84 / AUC=0.91

Yes
CYP2C19 inhibitor?

Cytochrome P450 2C19 inhibitor: SVM model built on 9272 molecules (training set)
and tested on 3000 molecules (test set)
10-fold CV: ACC=0.80 / AUC=0.86
External: ACC=0.80 / AUC=0.87

Yes
CYP2C9 inhibitor?

Cytochrome P450 2C9 inhibitor: SVM model built on 5940 molecules (training set)
and tested on 2075 molecules (test set)
10-fold CV: ACC=0.78 / AUC=0.85
External: ACC=0.71 / AUC=0.81

No
CYP2D6 inhibitor?

Cytochrome P450 2D6 inhibitor: SVM model built on 3664 molecules (training set)
and tested on 1068 molecules (test set)
10-fold CV: ACC=0.79 / AUC=0.85
External: ACC=0.81 / AUC=0.87

Yes
CYP3A4 inhibitor?

Cytochrome P450 3A4 inhibitor: SVM model built on 7518 molecules (training set)
and tested on 2579 molecules (test set)
10-fold CV: ACC=0.77 / AUC=0.85
External: ACC=0.78 / AUC=0.86

No
Log Kp (skin permeation)?

Skin permeation: QSPR model implemented from
Potts RO and Guy RH. 1992 Pharm. Res.

-5.24 cm/s

Druglikeness

Lipinski?

Lipinski (Pfizer) filter: implemented from
Lipinski CA. et al. 2001 Adv. Drug Deliv. Rev.
MW ≤ 500
MLOGP ≤ 4.15
N or O ≤ 10
NH or OH ≤ 5

0.0
Ghose?

Ghose filter: implemented from
Ghose AK. et al. 1999 J. Comb. Chem.
160 ≤ MW ≤ 480
-0.4 ≤ WLOGP ≤ 5.6
40 ≤ MR ≤ 130
20 ≤ atoms ≤ 70

None
Veber?

Veber (GSK) filter: implemented from
Veber DF. et al. 2002 J. Med. Chem.
Rotatable bonds ≤ 10
TPSA ≤ 140

0.0
Egan?

Egan (Pharmacia) filter: implemented from
Egan WJ. et al. 2000 J. Med. Chem.
WLOGP ≤ 5.88
TPSA ≤ 131.6

0.0
Muegge?

Muegge (Bayer) filter: implemented from
Muegge I. et al. 2001 J. Med. Chem.
200 ≤ MW ≤ 600
-2 ≤ XLOGP ≤ 5
TPSA ≤ 150
Num. rings ≤ 7
Num. carbon > 4
Num. heteroatoms > 1
Num. rotatable bonds ≤ 15
H-bond acc. ≤ 10
H-bond don. ≤ 5

0.0
Bioavailability Score?

Abbott Bioavailability Score: Probability of F > 10% in rat
implemented from
Martin YC. 2005 J. Med. Chem.

0.55

Medicinal Chemistry

PAINS?

Pan Assay Interference Structures: implemented from
Baell JB. & Holloway GA. 2010 J. Med. Chem.

0.0 alert
Brenk?

Structural Alert: implemented from
Brenk R. et al. 2008 ChemMedChem

0.0 alert: heavy_metal
Leadlikeness?

Leadlikeness: implemented from
Teague SJ. 1999 Angew. Chem. Int. Ed.
250 ≤ MW ≤ 350
XLOGP ≤ 3.5
Num. rotatable bonds ≤ 7

No; 1 violation:MW<2.0
Synthetic accessibility?

Synthetic accessibility score: from 1 (very easy) to 10 (very difficult)
based on 1024 fragmental contributions (FP2) modulated by size and complexity penaties,
trained on 12'782'590 molecules and tested on 40 external molecules (r2 = 0.94)

1.53

Application In Synthesis [ 90-96-0 ]

* 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 [ 90-96-0 ]

[ 90-96-0 ] Synthesis Path-Downstream   1~10

  • 1
  • [ 104-92-7 ]
  • [ 90-96-0 ]
  • [ 3010-81-9 ]
YieldReaction ConditionsOperation in experiment
2.6 g General procedure: The appropriate Grignard reagent (1.3 equiv) generated according to GP 1 was added to ketone 15 (1.0 equiv) suspended in THF (2mL/mmol) and heated to 60C for 2h. At 25C the mixture was quenched with saturated aqueous NH4Cl solution and extracted with Et2O. The organic phases were dried over Na2SO4 and concentrated under reduced pressure. The crude product was purified by recrystallization or by column chromatography over silica gel.
  • 2
  • [ 15866-24-7 ]
  • [ 19920-04-8 ]
  • [ 90-96-0 ]
  • [ 3010-81-9 ]
  • [ 87931-45-1 ]
  • 3
  • [ 19920-04-8 ]
  • [ 90-96-0 ]
  • [ 3010-81-9 ]
  • [ 87931-45-1 ]
  • 4
  • [ 90-96-0 ]
  • [ 105603-49-4 ]
  • 6-bromo-2,2-bis-(4-methoxy-phenyl)-benzo[1,3]dioxole-4-carboxylic acid methyl ester [ No CAS ]
  • 5
  • [ 108-86-1 ]
  • [ 76-84-6 ]
  • [ 3010-81-9 ]
  • [ 119-61-9 ]
  • [ 92-52-4 ]
  • [ 90-96-0 ]
  • [ 613-37-6 ]
  • 6
  • [ 75-77-4 ]
  • [ 4401-71-2 ]
  • [ 90-96-0 ]
  • (5SR,6SR)-6-(bis(4-methoxyphenyl)((trimethylsilyl)oxy)methyl)-1,3,5-trimethyldihydropyrimidine-2,4(1H,3H)-dione [ No CAS ]
YieldReaction ConditionsOperation in experiment
80% With tetrabutylammonium perchlorate; triethylamine; In tetrahydrofuran; at 20℃;Inert atmosphere; Electrochemical reaction; General procedure: A 0.3M solution of Bu4NClO4 in THF (15 mL) was placed in thecathodic chamber of a divided cell (40 mL beaker, 3 cm diameter, 6 cm height)equipped with a lead cathode (5 X 5 cm2), a platinum anode (2 X 1 cm2),and a ceramic cylindrical diaphragm (1.5 cm diameter). A 0.3 M solution of Et4NOTsin DMF (4 mL) was placed in the anodic chamber (inside the diaphragm). 1,3-Dimethylpyrimidine-2,4(1H,3H)-dione(1a) (140 mg, 1.0 mmol), benzophenone (2a) (368mg, 2.0 mmol), TMSCl (0.64 mL, 5 mmol), and TEA (0.70 mL, 5 mmol) were added tothe cathodic chamber. After 400 C of electricity was passed at a constantcurrent of 200 mA at room temperature under nitrogen atmosphere, the catholytewas evaporated in vacuo. The residue was dissolved in diethyl ether (20 mL)and insoluble solid was filtered off. After removal of the solvent in vacuo, the residue was purified by column chromatography on silica gel(hexanes-EtOAc) to give 3a (305 mg) in 77% yield.
  • 7
  • [ 104-92-7 ]
  • [ 100-07-2 ]
  • [ 90-96-0 ]
  • [ 3010-81-9 ]
  • 8
  • [ 90-96-0 ]
  • [ 1187990-87-9 ]
  • 9
  • [ 90-96-0 ]
  • [ 4265-25-2 ]
  • 2-(2,2-bis(4-methoxyphenyl)vinyl)benzofuran [ No CAS ]
  • 10
  • [ 90-96-0 ]
  • [ 13139-86-1 ]
  • [ 3010-81-9 ]
 

Related Products

Historical Records

Technical Information

Categories

Related Functional Groups of
[ 90-96-0 ]

Aryls

Chemical Structure| 611-94-9

A200487 [611-94-9]

(4-Methoxyphenyl)(phenyl)methanone

Similarity: 1.00

Chemical Structure| 37951-49-8

A248849 [37951-49-8]

3'-Methoxypropiophenone

Similarity: 0.98

Chemical Structure| 2700-47-2

A362117 [2700-47-2]

1-(6-Methoxynaphthalen-2-yl)propan-1-one

Similarity: 0.95

Chemical Structure| 1023-17-2

A180402 [1023-17-2]

1-(4-Methoxyphenyl)-2-phenylethanone

Similarity: 0.95

Chemical Structure| 100-06-1

A561402 [100-06-1]

4-Methoxyacetophenone

Similarity: 0.95

Ethers

Chemical Structure| 611-94-9

A200487 [611-94-9]

(4-Methoxyphenyl)(phenyl)methanone

Similarity: 1.00

Chemical Structure| 37951-49-8

A248849 [37951-49-8]

3'-Methoxypropiophenone

Similarity: 0.98

Chemical Structure| 2700-47-2

A362117 [2700-47-2]

1-(6-Methoxynaphthalen-2-yl)propan-1-one

Similarity: 0.95

Chemical Structure| 1023-17-2

A180402 [1023-17-2]

1-(4-Methoxyphenyl)-2-phenylethanone

Similarity: 0.95

Chemical Structure| 6500-65-8

A363298 [6500-65-8]

2-Methoxy-6,7,8,9-tetrahydrobenzocyclohepten-5-one

Similarity: 0.95

Ketones

Chemical Structure| 611-94-9

A200487 [611-94-9]

(4-Methoxyphenyl)(phenyl)methanone

Similarity: 1.00

Chemical Structure| 37951-49-8

A248849 [37951-49-8]

3'-Methoxypropiophenone

Similarity: 0.98

Chemical Structure| 2700-47-2

A362117 [2700-47-2]

1-(6-Methoxynaphthalen-2-yl)propan-1-one

Similarity: 0.95

Chemical Structure| 1023-17-2

A180402 [1023-17-2]

1-(4-Methoxyphenyl)-2-phenylethanone

Similarity: 0.95

Chemical Structure| 6500-65-8

A363298 [6500-65-8]

2-Methoxy-6,7,8,9-tetrahydrobenzocyclohepten-5-one

Similarity: 0.95