6223-78-5|2,5-Dichloro-2,5-dimethylhexane| Ambeed

CAS No. :	6223-78-5
Formula :	C₈H₁₆Cl₂
M.W :	183.12
SMILES Code :	CC(C)(Cl)CCC(C)(Cl)C
MDL No. :	MFCD00126854
InChI Key :	HSTAGCWQAIXJQM-UHFFFAOYSA-N
Pubchem ID :	80360

Safety of [ 6223-78-5 ]

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

Calculated chemistry of [ 6223-78-5 ] Show Less

Physicochemical Properties

Num. heavy atoms	10
Num. arom. heavy atoms	0
Fraction Csp3	1.0
Num. rotatable bonds	3
Num. H-bond acceptors	0.0
Num. H-bond donors	0.0
Molar Refractivity	50.24
TPSA ? Topological Polar Surface Area: Calculated from Ertl P. et al. 2000 J. Med. Chem.	0.0 Å²

Lipophilicity

Log P_o/w (iLOGP)? iLOGP: in-house physics-based method implemented from Daina A et al. 2014 J. Chem. Inf. Model.	2.73
Log P_o/w (XLOGP3)? XLOGP3: Atomistic and knowledge-based method calculated by XLOGP program, version 3.2.2, courtesy of CCBG, Shanghai Institute of Organic Chemistry	3.36
Log P_o/w (WLOGP)? WLOGP: Atomistic method implemented from Wildman SA and Crippen GM. 1999 J. Chem. Inf. Model.	3.8
Log P_o/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.	3.91
Log P_o/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	3.21
Consensus Log P_o/w? Consensus Log P_o/w: Average of all five predictions	3.4

Water Solubility

Log S (ESOL):? ESOL: Topological method implemented from Delaney JS. 2004 J. Chem. Inf. Model.	-2.89
Solubility	0.234 mg/ml ; 0.00128 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.	-3.04
Solubility	0.168 mg/ml ; 0.000916 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	-3.57
Solubility	0.0495 mg/ml ; 0.00027 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	No
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.	-5.03 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	1.0 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)	2.21

Application In Synthesis of [ 6223-78-5 ]

* 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.

Upstream synthesis route of [ 6223-78-5 ]
Downstream synthetic route of [ 6223-78-5 ]

[ 6223-78-5 ] Synthesis Path-Upstream 1~1

1
[ 6223-78-5 ]
[ 153559-48-9 ]

References: [1] Journal of Organic Chemistry, 2001, vol. 66, # 17, p. 5772 - 5782.
[2] Patent: WO2011/103321, 2011, A1, .

[ 6223-78-5 ] Synthesis Path-Downstream 1~9

1
[ 6223-78-5 ]
[ 95-46-5 ]
[ 119999-22-3 ]

Yield	Reaction Conditions	Operation in experiment
78%	With aluminum (III) chloride; In dichloromethane; for 1.08333h;Inert atmosphere;	2,5-dimethylhexane-2,5-diol (10.0 g, 68.4 mmol) was stirred in 50 mL of conc. aq. HCl for 16 hr. The reaction was diluted with 50 mL of H2O and extracted with Et2O (3×50 mL). The combined organics were evaporated to 30 mL. A white crystalline solid precipitated and was collected via filtration (8.8 g, 70%) and was not purified further. 1H NMR (400 MHz, CDCl3): delta = 1.96 (s, 4H), 1.61 (s, 12H). 1H NMR matches literature.5 2,5-dichloro-2,5-dimethylhexane (5.50 g, 30.0 mmol) and o-bromotoluene (10.3 g, 60.0 mmol) were dissolved in 60 mL of DCM. AlCl3 (400 mg, 3.00 mmol) was added slowly over 5 minutes. The reaction was stirred for 1 hr under an Ar atmosphere. 50 mL of H2O was added to the reaction and the layers were separated. The aqueous was extract with hexane (3×50 mL). The combined organics were dried with MgSO4, filtered, and removed under vacuum to yield an oil. The oil was dissolved in 75 mL of boiling MeOH and then cooled in an ice bath. The mixture was filtered to yield white crystals (6.6 g, 78%). 1H NMR (400 MHz, CDCl3): delta = 7.43 (s, 1H), 7.15 (s, 1H), 2.35 (s, 3H), 1.66 (s, 4H), 1.26 (s, 12H). 1H NMR matches literature[5].
53%	With aluminum (III) chloride; In 1,2-dichloro-ethane; at 20℃; for 0.5h;Inert atmosphere;	Reactor under a nitrogen purge to 2,5-dichloro-2,5-dimethyl-hexane (18.3 g, 100 mmol), 2-bromotoluene (17.1 g (100mmol) and 1,2-dichloroethane into a 200 ml by stirring, where the charged aluminum chloride (1.33 g, 10 mmol) all at once and stir at room temperature for 30 minutes. after the reaction was completed, into water, the organic layer was extracted with dichloromethaneThe magnesium treatment, and concentrated under reduced pressure to remove water.Is recrystallized by using methanol Melting point 73 white solid of 6-bromo -1,1,4,4,7- pentamethyl-1,2,3,4-tetrahydronaphthalene 15 g (yield 53%) It was obtained.
53%	With aluminum (III) chloride; In 1,2-dichloro-ethane; at 20℃; for 0.5h;Inert atmosphere;	Dichloro-2,5-dimethylhexane (18.3 g, 100 mmol), 2-bromotoluene (17.1 g (100 mmol) and 200 ml of 1,2-dichloroethane were added to the reactor under nitrogen purge After the completion of the reaction, water was added, and the mixture was extracted with dichloromethane. The organic layer was treated with magnesium sulfate, and water was added thereto. The mixture was stirred at room temperature for 30 minutes. And concentrated under reduced pressure. Recrystallization using methanol gave a white solid15 g (yield: 53%) of 6-bromo-1,1,4,4,7-pentamethyl-1,2,3,4-tetrahydronaphthalene was obtained.

References: [1]Tetrahedron Letters,1997,vol. 38,p. 8067 - 8070.
[2]Chemistry - A European Journal,2013,vol. 19,p. 3504 - 3511.
[3]Tetrahedron Letters,2017,vol. 58,p. 4703 - 4708.
[4]Patent: KR101515814,2015,B1 .Location in patent: Paragraph 0307; 0308.
[5]Patent: KR101920345,2018,B1 .Location in patent: Paragraph 0295-0297.
[6]Journal of Medicinal Chemistry,2019,vol. 62,p. 8809 - 8818.

2
[ 6223-78-5 ]
[ 119999-22-3 ]

Yield	Reaction Conditions	Operation in experiment
	AlCl3; In 2-methylphenyl bromide;	(a) Preparation of 2-bromo-5,6 7,8-tetrahydro-3,5,5,8,8-pentamethylnaphthalene 30 ml of 2-bromotoluene and 14 g (0.11 mol) of AlCl3 were introduced into a three-necked flask, cooling was carried out to 0 C. and a solution of 50 g (0.27 mol) of 2,5-dichloro-2,5-dimethylhexane in 100 ml of 2-bromotoluene was added dropwise, and the reaction mixture was permitted to heat to room temperature. The reaction mixture was poured into water and extracted with dichloromethane. The organic phase was separated by settling, washed with an aqueous sodium bicarbonate solution and evaporated. The product crystallized on stirring in methanol.

References: [1]Journal of Organic Chemistry,2001,vol. 66,p. 5772 - 5782.
[2]Patent: US5716624,1998,A .
[3]Patent: US8293803,2012,B2 .

3
[ 6223-78-5 ]
[ 153559-46-7 ]

References: [1]Journal of Organic Chemistry,2001,vol. 66,p. 5772 - 5782.
[2]Patent: WO2011/103321,2011,A1 .

4
[ 6223-78-5 ]
[ 153559-48-9 ]

References: [1]Journal of Organic Chemistry,2001,vol. 66,p. 5772 - 5782.
[2]Patent: WO2011/103321,2011,A1 .
[3]Patent: WO2019/169270,2019,A1 .

5
[ 6223-78-5 ]
petroleum ether [ No CAS ]
[ 153559-46-7 ]

References: [1]Journal of Medicinal Chemistry,1994,vol. 37,p. 2930 - 2941.

6
[ 6223-78-5 ]
petroleum ether [ No CAS ]
[ 153559-48-9 ]

References: [1]Journal of Medicinal Chemistry,1994,vol. 37,p. 2930 - 2941.

7
[ 6223-78-5 ]
[ 2896-67-5 ]
[ 637013-78-6 ]

Yield	Reaction Conditions	Operation in experiment
26%	With aluminum (III) chloride; In nitromethane; at 20℃; for 2h;	Compound [125] was synthesized according to scheme I wherein compound 57 was synthesized according to the following scheme:

References: [1]Patent: WO2003/106446,2003,A1 .Location in patent: Page 53.

8
[ 6223-78-5 ]
[ 95-46-5 ]
[ 107-06-2 ]
[ 119999-22-3 ]

Yield	Reaction Conditions	Operation in experiment
	aluminium chloride; In methanol;	(a) 6-Bromo-1,1,4,4,7-pentamethyl-1,2,3,4-tetrahydronaphthalene. 18.31 g (100.0 mmol) of 2,5-dichloro-2,5-dimethylhexane, 17.10 g (100.0 mmol) of 2-bromotoluene and 200 ml of 1,2-dichloroethane are introduced into a three-necked flask under an argon atmosphere. 1.33 g (10.0 mmol) of aluminium chloride are added rapidly in a single portion and the reaction medium is stirred for thirty minutes at room temperature. The reaction medium is poured into water, extracted with dichloromethane and washed with water, and the organic phase is separated out after settling has taken place, dried over magnesium sulphate and evaporated. After recrystallization of the residue from methanol, 17.78 g (63%) of the expected compound are collected in the form of fine white crystals with a melting point of 73 C. 1H NMR (CDCl3) delta 1.25 (s, 12H), 1.65 (s, 4H), 2.33 (s, 3H), 7.14 (s, 1H), 7.42 (s, 1H).

References: [1]Patent: US6316009,2001,B1 .

9
[ 6223-78-5 ]
[ 59907-13-0 ]
6-bromo-5-fluoro-1,1,4,4,7-pentamethyl-1,2,3,4-tetrahydronaphthalene [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
27%	With aluminum (III) chloride; In dichloromethane; at -10℃; for 2h;	To a mixture of 2,5-dichloro-2,5-dimethylhexane (16.0 g, 87.4 mmol, 1.2 eq.), AICI3 (1.98 g, 17.5 mmol, 0.20 eq.) in CH2CI2 (90 ml_) at -10 C was added a solution of 2-bromo- 1-fluoro-3-methylbenzene (14.0 g, 74.1 mmol, 1.0 eq.) in CH2CI2 (10 ml_). Stirred the reaction mixture at -10 C for 2 h then quenched by the addition of H20 (20 ml_) and saturated aqueous NaHC03 (50 ml_). The resulting mixture was extracted with CH2CI2 (100 ml_), then the combined organics were dried (Na2S04) and concentrated under reduced pressure to give 6 g (27%) of 6-bromo-5-fluoro-1 , 1 ,4,4, 7-pentamethyl-1 , 2,3,4- tetrahydronaphthalene as a yellow solid.

References: [1]Patent: WO2019/169270,2019,A1 .Location in patent: Paragraph 0120; 0121.

Historical Records

Technical Information

• Alkyl Halide Occurrence • General Reactivity • Grignard Reaction • Heat of Combustion • Hiyama Cross-Coupling Reaction • Kinetics of Alkyl Halides • Kumada Cross-Coupling Reaction • Reactions of Alkyl Halides with Reducing Metals • Reactions of Amines • Stille Coupling • Substitution and Elimination Reactions of Alkyl Halides • Suzuki Coupling

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[ 6223-78-5 ]

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H360	May damage fertility or the unborn child
H361	Suspected of damaging fertility or the unborn child
H361d	Suspected of damaging the unborn child
H362	May cause harm to breast-fed children
H370	Causes damage to organs
H371	May cause damage to organs
H372	Causes damage to organs through prolonged or repeated exposure
H373	May cause damage to organs through prolonged or repeated exposure
Environmental hazards
Code	Phrase
H400	Very toxic to aquatic life
H401	Toxic to aquatic life
H402	Harmful to aquatic life
H410	Very toxic to aquatic life with long-lasting effects
H411	Toxic to aquatic life with long-lasting effects
H412	Harmful to aquatic life with long-lasting effects
H413	May cause long-lasting harmful effects to aquatic life
H420	Harms public health and the environment by destroying ozone in the upper atmosphere

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Product Details of [ 6223-78-5 ]

Safety of [ 6223-78-5 ]

Calculated chemistry of [ 6223-78-5 ] Show Less

Physicochemical Properties

Lipophilicity

Water Solubility

Pharmacokinetics

Druglikeness

Medicinal Chemistry

Application In Synthesis of [ 6223-78-5 ]

[ 6223-78-5 ] Synthesis Path-Upstream 1~1

[ 6223-78-5 ] Synthesis Path-Downstream 1~9

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Historical Records

Technical Information

Categories

Related Functional Groups of
[ 6223-78-5 ]

Aliphatic Chain Hydrocarbons

Chlorides

Precautionary Statements-General

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Alternative Products

Product Details of [ 6223-78-5 ]

Safety of [ 6223-78-5 ]

Calculated chemistry of [ 6223-78-5 ] Show Less

Physicochemical Properties

Lipophilicity

Water Solubility

Pharmacokinetics

Druglikeness

Medicinal Chemistry

Application In Synthesis of [ 6223-78-5 ]

[ 6223-78-5 ] Synthesis Path-Upstream 1~1

[ 6223-78-5 ] Synthesis Path-Downstream 1~9

Related Products

Historical Records

Technical Information

Categories

Related Functional Groups of [ 6223-78-5 ]

Aliphatic Chain Hydrocarbons

Chlorides

Precautionary Statements-General

Prevention

Response

Storage

Disposal

Physical hazards

Health hazards

Environmental hazards

Inquiry

Molarity Calculator

Total Compounds Calculator

Dissolution Calculator

Related Functional Groups of
[ 6223-78-5 ]