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Chemical Structure| 6781-98-2 Chemical Structure| 6781-98-2
Chemical Structure| 6781-98-2

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CAS No.: 6781-98-2

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Product Details of [ 6781-98-2 ]

CAS No. :6781-98-2
Formula : C8H9Cl
M.W : 140.61
SMILES Code : CC1=C(Cl)C(C)=CC=C1
MDL No. :MFCD00000565
Boiling Point : No data available
InChI Key :VDXLAYAQGYCQEO-UHFFFAOYSA-N
Pubchem ID :32885

Safety of [ 6781-98-2 ]

GHS Pictogram:
Signal Word:Warning
Hazard Statements:H227-H315-H319-H335
Precautionary Statements:P305+P351+P338

Calculated chemistry of [ 6781-98-2 ] Show Less

Physicochemical Properties

Num. heavy atoms 9
Num. arom. heavy atoms 6
Fraction Csp3 0.25
Num. rotatable bonds 0
Num. H-bond acceptors 0.0
Num. H-bond donors 0.0
Molar Refractivity 41.38
TPSA ?

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

0.0 ?2

Lipophilicity

Log Po/w (iLOGP)?

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

2.3
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

3.28
Log Po/w (WLOGP)?

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

2.96
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.

3.53
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

3.41
Consensus Log Po/w?

Consensus Log Po/w: Average of all five predictions

3.1

Water Solubility

Log S (ESOL):?

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

-3.27
Solubility 0.0752 mg/ml ; 0.000535 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.

-2.95
Solubility 0.156 mg/ml ; 0.00111 mol/l
Class?

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

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

-3.76
Solubility 0.0244 mg/ml ; 0.000174 mol/l
Class?

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

Soluble

Pharmacokinetics

GI absorption?

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

 Low
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

 No
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

 No
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.

-4.83 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

 2.0
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<1.0
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)

 1.0

Application In Synthesis of [ 6781-98-2 ]

* 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 [ 6781-98-2 ]

[ 6781-98-2 ] Synthesis Path-Downstream   1~6

  • 1
  • [ 6781-98-2 ]
  • [ 365564-07-4 ]
  • 3',5'-dimethoxy-2,6-dimethylbiphenyl [ No CAS ]
  • 2
  • [ 6781-98-2 ]
  • [ 61563-28-8 ]
  • 3
  • [ 6781-98-2 ]
  • [ 13049-16-6 ]
  • 2-chloro-3-carboxybenzaldehyde [ No CAS ]
  • [ 61563-28-8 ]
  • [ 15068-35-6 ]
YieldReaction ConditionsOperation in experiment
With oxygen; potassium bromide; at 70 - 75℃; under 750.075 - 8250.83 Torr;Autoclave; 500mL stainless steel autoclave,Add 140g (1.0mol) of 2,6-dimethylchlorobenzene,Add 0.14g of cobalt acetylacetonate,Add 0.14g potassium bromide,After vacuum nitrogen replacement for 2 times,Adding the first oxygen to a pressure of 1.0 to 1.1 MPa,Warm the system to 70-75 C,Turn on the stirring reaction,When the pressure in the kettle is less than 0.1 MPa,Supplementing the second oxygen to a pressure of 1.0 to 1.1 MPa,Add a total of 3 parts of oxygen,A total of 80g (2.5mol) of oxygen was added.The reaction time is 5-6 hours.Sampling and testing products accounted for 50%,Raw materials account for 0%,The intermediate product 2-chloro-3-methylbenzaldehyde accounts for 10%.2,6-dicarboxychlorobenzene 25%,2-Chloro-3-carboxybenzaldehyde 10%.Cool down to room temperature,filter,Drain,The filter cake is dried,Get the target product,Weighing 104.6g,Purity 65.2%,The yield was 40%.
  • 4
  • [ 6781-98-2 ]
  • [ 61563-28-8 ]
  • [ 15068-35-6 ]
YieldReaction ConditionsOperation in experiment
95% With oxygen; potassium bromide; at 70 - 75℃; under 750.075 - 3750.38 Torr;Autoclave; 500mL stainless steel autoclave,Add 140g (1.0mol) of 2,6-dimethylchlorobenzene,Add 0.14g of cobalt acetylacetonate,Add 0.14g potassium bromide,After vacuum nitrogen replacement for 2 times,Adding the first oxygen to a pressure of 0.3 to 0.5 MPa,Warm the system to 70-75 C,Turn on the stirring reaction,When the pressure in the kettle is less than 0.1 MPa,Supplementing the second oxygen to a pressure of 0.3 to 0.5 MPa,Add a total of 4 parts of oxygen,A total of 64g (2.0mol) of oxygen was added.The reaction time is 5-6 hours.Sampling and testing products accounted for 20%,Raw materials account for 55%,The intermediate product 2-chloro-3-methylbenzaldehyde accounts for 20%.Cool down to room temperature,filter,Drain,The mother liquor is directly applied to the next batch (only 10% catalyst can be added).The filter cake is dried,Get the target product,Weighing 33.1g, purity 98.0%,The yield was 95% (calculated as the raw material consumed).
  • 5
  • [ 6781-98-2 ]
  • [ 133730-34-4 ]
  • 2,4-dimethoxy-2',6'-dimethylbiphenyl [ No CAS ]
YieldReaction ConditionsOperation in experiment
93% With potassium phosphate; C48H54Cl2N5Pd; In water; isopropyl alcohol; at 45℃; for 15h; General procedure: A mixture of aryl chloride (0.125 mmol), aryl boronic acid (0.15 mmol) and K4PO3 (0.25 mmol), catalyst (0.000125 mmol) in H2O (0.1 mL), isopropanol (0.1 mL) was stirred in a test tube at 45 C. After the reaction was completed, cooled to room temperature and the mixture was extracted with CH2Cl2 and dried over Na2SO4. The solvent was removed under vacuum. The product was purified by flash chromatography on a silica gel column. The characterization of all coupling products see Supporting Information.
  • 6
  • [ 6781-98-2 ]
  • [ 2734-70-5 ]
  • (N-2,6-dimethoxyphenyl)-2,6-dimethyl-aniline [ No CAS ]
YieldReaction ConditionsOperation in experiment
97% With palladium diacetate; 9-[2-(dicyclohexylphosphino)phenyl]-2-ethoxy-9H-carbazole; sodium t-butanolate; In hexane; dichloromethane; toluene; at 20 - 110℃; for 24h;Inert atmosphere; Schlenk technique; General procedure: Pd(OAc)2 (0.0022 g, 0.01 mmol) and L4 (0.0193 g, 0.04 mmol) infreshly distilled DCM (10 mL) was initially prepared under N2 with continuous stirring at rt until all solids were dissolved. A dilution tube was equipped with a Teflon-coated magnetic stir bar (4 mm × 10 mm) and evacuated and flushed with N2 (3 cycles). Stock solution of Pd complex (1 mL) was added to the dilution tube by syringe. Additional freshly distilled DCM (9 mL) was added to the dilution tube for a 2nd stock solution. The corresponding volume of 2nd stock solution of palladium complex was then immediately added to the Schlenk tube by syringe according to the Pd loading indicated in Schemes 3-5 (0.02 mol% Pd per 1 mL 2nd stock solution). The solvent was then removed under high vacuum. NaOt-Bu (0.12 g, 1.25 mmol) was loaded into a Schlenk tube, and the system was further evacuated and flushed with N2 (3 cycles). Sterically hindered aryl chlorides (0.5 mmol), sterically hindered amines (0.75 mmol), toluene (0.5 mL), and hexane (0.5 mL) were added with stirring at rt for several minutes. The tube was then placed into a pre-heated oil bath (110 C) and stirred for 24 h. After the completion of reaction as judged by GC or TLC analysis, the reaction tube was allowed to cool to rt. The reaction was quenched with water (~2 mL) and diluted with EtOAc (~3 mL).The filtrate was concentrated under reduced pressure. The crude products were purified by flash column chromatography on silica gel (230-400 mesh) to afford the desired product.
 

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