[ CAS No. 2985-57-1 ]

Name: 2985-57-1|4-Decylphenol|95%
Brand: Ambeed
SKU: A1151884
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Cat. No.: {[proInfo.prAm]}

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Structure of 2985-57-1 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 2985-57-1 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 2985-57-1 ]

SDS Specification

Alternatived Products of [ 2985-57-1 ]

Product Details of [ 2985-57-1 ]

CAS No. :	2985-57-1	MDL No. :	MFCD10698711
Formula :	C₁₆H₂₆O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	CGTLMVREWQIWEC-UHFFFAOYSA-N
M.W :	234.38	Pubchem ID :	572479
Synonyms :

Calculated chemistry of [ 2985-57-1 ]

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.62
Num. rotatable bonds :	9
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	76.69
TPSA :	20.23 Å²

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-3.02 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.56
Log Po/w (XLOGP3) :	6.64
Log Po/w (WLOGP) :	5.08
Log Po/w (MLOGP) :	4.37
Log Po/w (SILICOS-IT) :	5.13
Consensus Log Po/w :	4.96

Druglikeness

Lipinski :	1.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-5.14
Solubility :	0.00168 mg/ml ; 0.00000719 mol/l
Class :	Moderately soluble
Log S (Ali) :	-6.87
Solubility :	0.0000319 mg/ml ; 0.000000136 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-5.86
Solubility :	0.000324 mg/ml ; 0.00000138 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	1.74

Safety of [ 2985-57-1 ]

Signal Word:	Danger	Class:	8
Precautionary Statements:	P201-P202-P260-P264-P273-P280-P301+P330+P331+P310-P303+P361+P353+P310+P363-P304+P340+P310-P305+P351+P338+P310-P308+P313-P391-P405-P501	UN#:	2430
Hazard Statements:	H314-H361-H410	Packing Group:	Ⅲ
GHS Pictogram:

Application In Synthesis of [ 2985-57-1 ]

* 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 [ 2985-57-1 ]

[ 2985-57-1 ] Synthesis Path-Downstream 1~50

1
[ 14353-77-6 ]
[ 2985-57-1 ]

Yield	Reaction Conditions	Operation in experiment
82%	Stage #1: 1-(4-hydroxy-phenyl)-decan-1-one With hydrazine hydrate In diethylene glycol dimethyl ether at 250℃; for 2h; Stage #2: With potassium hydroxide In diethylene glycol dimethyl ether at 190℃; for 4h;	4-Decylphenyl 2,3-dihydroxybenzoate ( B7 ) Phenol (1.83 g, 19.5 mmol) was added to decanoyl chloride (4.08 g, 21.4 mmol) , stirred at 80 until bubbles were stopped, aluminum trichloride (2.85 g, 21.4 mmol) was added, reflux was performed at 130 for 1 h. When cooled to room temperature, 1 M HCl solution was added to the mixture slowly to quench the reaction, then ethyl acetate was added for dilution, the organic phase was washed with 1 M HCl, saturated NaHCO3 and saturated NaCl successively, and dried with anhydrous Na2SO4. Rotary evaporation was conducted to remove solvent to obtain intermediate (7) as white solid .The product is not purified and characterized, and is directly used for the next step. The intermediate (7) (0.24 g, 0.96 mmol) and hydrazine hydrate (1 ml) were added to diethylene glycol (6 mL), which was stirred at 250 for 2 h and cooled to room temperature. Potassium hydroxide (0.27 g, 4.80 mmol) was added and stirred at 190 for 4 h to remove the excess hydrazine hydrate. When cooled to room temperature, water (27 mL) was added for dilution, and washed twice with ethyl acetate. The water layer was adjusted to acidic with concentrated hydrochloric acid, and extracted three times with ethyl acetate. The combined organic phase was dried with anhydrous Na2SO4 , then filtered and concentrated in vacuo, the crude material was purified by flash chromatography to afford the intermediate (8) as white solid (185 mg, 82%). 1H NMR (400 MHz, DMSO-d6): δ 9.15 (s, 1H), 6.98 (d, J = 8.0 Hz, 2H), 6.68 (d, J = 8.0 Hz, 2H), 2.47 (t, J = 7.4 Hz, 2H), 1.57-1.47 (m, 2H), 1.34-1.22 (m, 14H), 0.88 (t, J = 6.8 Hz, 3H).
71%	With hydrogenchloride; mercury; zinc
	With hydrogenchloride; amalgamated zinc

	With hydrogenchloride; amalgamated zinc
	With hydrogenchloride; mercury; zinc In ethanol
	With potassium hydroxide; hydrazine hydrate 1.) diethylene glycol, reflux, 1h; 2.) reflux, 1h; Yield given. Multistep reaction;
	With hydrogenchloride; mercury; zinc In ethanol Heating; Yield given;
	Multi-step reaction with 2 steps 1: hydrazine hydrate / diethylene glycol / 2 h / Reflux 2: potassium hydroxide / diethylene glycol / 5 h / 20 - 200 °C

Reference： [1]Wang, Zhenkang; Ma, Chunhua; Wang, Yujie; Xiao, Qiang; Xu, Chenghui; Li, Yingxia [Bioorganic and Medicinal Chemistry Letters, 2019, vol. 29, # 22]
[2]Stepniak-Biniakiewicz, Danuta [Polish Journal of Chemistry, 1980, vol. 54, # 7/8, p. 1567 - 1571]
[3]Woodcock [Journal of the Chemical Society, 1955, p. 439]
[4]Ueda [Chemical and pharmaceutical bulletin, 1959, vol. 7, p. 823,825, 826]
[5]McKay,A.F. et al. [Canadian Journal of Chemistry, 1960, vol. 38, p. 2042 - 2052]
[6]Malthete, Jacques; Canceill, Josette; Gabard, Jacqueline; Jacques, Jean [Tetrahedron, 1981, vol. 37, # 16, p. 2815 - 2821]
[7]Heinrich, B.; Guillon, D. [Molecular Crystals and Liquid Crystals Science and Technology, Section A: Molecular Crystals and Liquid Crystals, 1995, vol. 268, p. 21 - 44]
[8]Yang, Fang; Li, Gang; Xu, Nian; Liu, Rong; Zhang, Song-Mei; Wu, Zeng-Jiang [Journal of Surfactants and Detergents, 2011, vol. 14, # 3, p. 339 - 345]

2
[ 2985-57-1 ]
[ 101443-38-3 ]

Yield	Reaction Conditions	Operation in experiment
	With nickel at 150℃; Hydrogenation;

Reference： [1]Weitzel [Hoppe-Seyler's Zeitschrift fur Physiologische Chemie, 1950, vol. 282, p. 58,71]

3
[ 50-00-0 ]
[ 2985-57-1 ]
[ 118311-80-1 ]
[ 118311-84-5 ]

Yield	Reaction Conditions	Operation in experiment
1: 10% 2: 12%	With potassium hydroxide In tetralin at 150℃; for 4h;

Reference： [1]Asfari, Z.; Vicens, J. [Tetrahedron Letters, 1988, vol. 29, # 22, p. 2659 - 2660]

4
[ 67-66-3 ]
[ 2985-57-1 ]
[ 77635-20-2 ]

Yield	Reaction Conditions	Operation in experiment
21.8%	With sodium hydroxide In methanol; water at 65℃; for 2h;

Reference： [1]Stepniak-Biniakiewicz, Danuta [Polish Journal of Chemistry, 1980, vol. 54, # 7/8, p. 1567 - 1571]

5
[ 2493-84-7 ]
[ 2985-57-1 ]
4-n-Decylphenyl 4'-n-octyloxybenzoate [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	With dicyclohexyl-carbodiimide for 1h; Heating;
	With dmap; dicyclohexyl-carbodiimide In dichloromethane for 3h; Ambient temperature; Yield given;

Reference： [1]Neubert, Mary E.; Jirousek, Michael R.; Hanlon, Carol A. [Molecular Crystals and Liquid Crystals (1969-1991), 1986, vol. 133, p. 223 - 234]
[2]Heinrich, B.; Guillon, D. [Molecular Crystals and Liquid Crystals Science and Technology, Section A: Molecular Crystals and Liquid Crystals, 1995, vol. 268, p. 21 - 44]

6
[ 2985-57-1 ]
[ 95206-52-3 ]

Yield	Reaction Conditions	Operation in experiment
92%	With cesium chloride; trichlorophosphate for 7h; Heating;
92%	With potassium chloride; trichlorophosphate for 7h; Heating;

Reference： [1]Czech, Bronislaw P.; Desai, Dhimant H.; Koszuk, Jacek; Czech, Anna; Babb, David A.; at al. [Journal of Heterocyclic Chemistry, 1992, vol. 29, # 4, p. 867 - 875]
[2]Koszuk, Jacek F.; Czech, Bronislaw P.; Walkowiak, Wladyslaw; Babb, David A.; Bartsch, Richard A. [Journal of the Chemical Society. Chemical communications, 1984, # 22, p. 1504 - 1505]

7
[ 2985-57-1 ]
[ 76224-59-4 ]
[ 160582-39-8 ]

Yield	Reaction Conditions	Operation in experiment
68.7%	With triphenylphosphine; diethylazodicarboxylate In tetrahydrofuran for 24h; Ambient temperature;

Reference： [1]Joachimi, Detlev; Oehlmann, Andre; Rettig, Willi; Tschierske, Carsten [Journal of the Chemical Society. Perkin transactions II, 1994, # 9, p. 2011 - 2020]

8
[ 112-13-0 ]
[ 2985-57-1 ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 2 steps 1: AlCl₃ / nitrobenzene / 0.5 h / 50 °C 2: Zn-Hg, 5 N HCl / ethanol / Heating
	Multi-step reaction with 2 steps 1: AlCl₃ / CH₂Cl₂ / 1.) 0 deg C, 30 min; 0 deg C, 30 min; 2.) room temperature, overnight 2: 1.) hydrazine hydrate, 2.) KOH / 1.) diethylene glycol, reflux, 1h; 2.) reflux, 1h
	Multi-step reaction with 3 steps 1: AlCl₃ 2: N₂H₄+H₂O; KOH; phenol / weiteres Reagens: Diaethylenglykol 3: aqueous HI; acetic acid; acetic acid anhydride

	Multi-step reaction with 2 steps 1: (i), (ii) AlCl₃, CS₂ 2: Zn-Hg, aq. HCl / ethanol
	Multi-step reaction with 4 steps 1: 70 - 75 °C 2: aluminum (III) chloride / 3.5 h / 20 - 100 °C 3: hydrazine hydrate / diethylene glycol / 2 h / Reflux 4: potassium hydroxide / diethylene glycol / 5 h / 20 - 200 °C
	Multi-step reaction with 2 steps 1.1: aluminum (III) chloride / 1 h / 130 °C 2.1: hydrazine hydrate / diethylene glycol dimethyl ether / 2 h / 250 °C 2.2: 4 h / 190 °C

Reference： [1]Heinrich, B.; Guillon, D. [Molecular Crystals and Liquid Crystals Science and Technology, Section A: Molecular Crystals and Liquid Crystals, 1995, vol. 268, p. 21 - 44]
[2]Malthete, Jacques; Canceill, Josette; Gabard, Jacqueline; Jacques, Jean [Tetrahedron, 1981, vol. 37, # 16, p. 2815 - 2821]
[3]Matsuda et al. [Technology Reports of the Osaka University, 1956, vol. 6, p. 393]
[4]McKay,A.F. et al. [Canadian Journal of Chemistry, 1960, vol. 38, p. 2042 - 2052]
[5]Yang, Fang; Li, Gang; Xu, Nian; Liu, Rong; Zhang, Song-Mei; Wu, Zeng-Jiang [Journal of Surfactants and Detergents, 2011, vol. 14, # 3, p. 339 - 345]
[6]Wang, Zhenkang; Ma, Chunhua; Wang, Yujie; Xiao, Qiang; Xu, Chenghui; Li, Yingxia [Bioorganic and Medicinal Chemistry Letters, 2019, vol. 29, # 22]

9
[ 2985-57-1 ]
[ 95206-54-5 ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 3 steps 1: 92 percent / POCl₃, KCl / 7 h / Heating 2: 88 percent / 18 h / 0 - 5 °C 3: 80 percent / LiN(iPr)2 / tetrahydrofuran / -78 °C
	Multi-step reaction with 3 steps 1: 92 percent / POCl₃, CsCl / 7 h / Heating 2: 89 percent 3: 78 percent / LDA / tetrahydrofuran; hexane / 1.) -78 deg C, 15 min, 2.) RT, overnight

Reference： [1]Koszuk, Jacek F.; Czech, Bronislaw P.; Walkowiak, Wladyslaw; Babb, David A.; Bartsch, Richard A. [Journal of the Chemical Society. Chemical communications, 1984, # 22, p. 1504 - 1505]
[2]Czech, Bronislaw P.; Desai, Dhimant H.; Koszuk, Jacek; Czech, Anna; Babb, David A.; at al. [Journal of Heterocyclic Chemistry, 1992, vol. 29, # 4, p. 867 - 875]

10
[ 2985-57-1 ]
[ 95206-51-2 ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 5 steps 1: 92 percent / POCl₃, KCl / 7 h / Heating 2: 88 percent / 18 h / 0 - 5 °C 3: 80 percent / LiN(iPr)2 / tetrahydrofuran / -78 °C 4: 61 percent / NaH / tetrahydrofuran / 72 h / Heating 5: 90 percent / 10percent NaOH / 4 h / Heating
	Multi-step reaction with 5 steps 1: 92 percent / POCl₃, CsCl / 7 h / Heating 2: 89 percent 3: 78 percent / LDA / tetrahydrofuran; hexane / 1.) -78 deg C, 15 min, 2.) RT, overnight 4: 1.) NaH / 1.) THF, RT, 1 h, 2.) THF, reflux, 3 d 5: 92 percent / 10percent aq. NaOH / ethanol / Heating

11
[ 2985-57-1 ]
[ 95230-40-3 ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 4 steps 1: 92 percent / POCl₃, KCl / 7 h / Heating 2: 88 percent / 18 h / 0 - 5 °C 3: 80 percent / LiN(iPr)2 / tetrahydrofuran / -78 °C 4: 61 percent / NaH / tetrahydrofuran / 72 h / Heating
	Multi-step reaction with 4 steps 1: 92 percent / POCl₃, CsCl / 7 h / Heating 2: 89 percent 3: 78 percent / LDA / tetrahydrofuran; hexane / 1.) -78 deg C, 15 min, 2.) RT, overnight 4: 1.) NaH / 1.) THF, RT, 1 h, 2.) THF, reflux, 3 d

12
[ 2985-57-1 ]
[ 95230-37-8 ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 5 steps 1: 92 percent / POCl₃, KCl / 7 h / Heating 2: 88 percent / 18 h / 0 - 5 °C 3: 80 percent / LiN(iPr)2 / tetrahydrofuran / -78 °C 4: 71 percent / NaH / tetrahydrofuran / 72 h / Heating 5: 96 percent / 10percent NaOH / 4 h / Heating
	Multi-step reaction with 5 steps 1: 92 percent / POCl₃, CsCl / 7 h / Heating 2: 89 percent 3: 78 percent / LDA / tetrahydrofuran; hexane / 1.) -78 deg C, 15 min, 2.) RT, overnight 4: 1.) NaH / 1.) THF, RT, 1 h, 2.) THF, reflux, 3 d 5: 96 percent / 10percent aq. NaOH / ethanol / Heating

13
[ 2985-57-1 ]
[ 95230-41-4 ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 4 steps 1: 92 percent / POCl₃, KCl / 7 h / Heating 2: 88 percent / 18 h / 0 - 5 °C 3: 80 percent / LiN(iPr)2 / tetrahydrofuran / -78 °C 4: 71 percent / NaH / tetrahydrofuran / 72 h / Heating
	Multi-step reaction with 4 steps 1: 92 percent / POCl₃, CsCl / 7 h / Heating 2: 89 percent 3: 78 percent / LDA / tetrahydrofuran; hexane / 1.) -78 deg C, 15 min, 2.) RT, overnight 4: 1.) NaH / 1.) THF, RT, 1 h, 2.) THF, reflux, 3 d

14
[ 2985-57-1 ]
[ 95230-38-9 ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 5 steps 1: 92 percent / POCl₃, KCl / 7 h / Heating 2: 88 percent / 18 h / 0 - 5 °C 3: 80 percent / LiN(iPr)2 / tetrahydrofuran / -78 °C 4: 61 percent / NaH / tetrahydrofuran / 72 h / Heating 5: 91 percent / 10percent NaOH / 4 h / Heating
	Multi-step reaction with 5 steps 1: 92 percent / POCl₃, CsCl / 7 h / Heating 2: 89 percent 3: 78 percent / LDA / tetrahydrofuran; hexane / 1.) -78 deg C, 15 min, 2.) RT, overnight 4: 1.) NaH / 1.) THF, RT, 1 h, 2.) THF, reflux, 3 d 5: 91 percent / 10percent aq. NaOH / ethanol / Heating

15
[ 2985-57-1 ]
[ 95230-42-5 ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 4 steps 1: 92 percent / POCl₃, KCl / 7 h / Heating 2: 88 percent / 18 h / 0 - 5 °C 3: 80 percent / LiN(iPr)2 / tetrahydrofuran / -78 °C 4: 61 percent / NaH / tetrahydrofuran / 72 h / Heating
	Multi-step reaction with 4 steps 1: 92 percent / POCl₃, CsCl / 7 h / Heating 2: 89 percent 3: 78 percent / LDA / tetrahydrofuran; hexane / 1.) -78 deg C, 15 min, 2.) RT, overnight 4: 1.) NaH / 1.) THF, RT, 1 h, 2.) THF, reflux, 3 d

16
[ 2985-57-1 ]
[ 95230-39-0 ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 5 steps 1: 92 percent / POCl₃, KCl / 7 h / Heating 2: 88 percent / 18 h / 0 - 5 °C 3: 80 percent / LiN(iPr)2 / tetrahydrofuran / -78 °C 4: 69 percent / NaH / tetrahydrofuran / 72 h / Heating 5: 89 percent / 10percent NaOH / 4 h / Heating
	Multi-step reaction with 5 steps 1: 92 percent / POCl₃, CsCl / 7 h / Heating 2: 89 percent 3: 78 percent / LDA / tetrahydrofuran; hexane / 1.) -78 deg C, 15 min, 2.) RT, overnight 4: 1.) NaH / 1.) THF, RT, 1 h, 2.) THF, reflux, 3 d 5: 89 percent / 10percent aq. NaOH / ethanol / Heating

17
[ 2985-57-1 ]
[ 95230-43-6 ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 4 steps 1: 92 percent / POCl₃, KCl / 7 h / Heating 2: 88 percent / 18 h / 0 - 5 °C 3: 80 percent / LiN(iPr)2 / tetrahydrofuran / -78 °C 4: 69 percent / NaH / tetrahydrofuran / 72 h / Heating
	Multi-step reaction with 4 steps 1: 92 percent / POCl₃, CsCl / 7 h / Heating 2: 89 percent 3: 78 percent / LDA / tetrahydrofuran; hexane / 1.) -78 deg C, 15 min, 2.) RT, overnight 4: 1.) NaH / 1.) THF, RT, 1 h, 2.) THF, reflux, 3 d

18
[ 334-48-5 ]
[ 2985-57-1 ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 3 steps 1: 85 percent / SOCl₂ 2: 49 percent / AlCl₃ / nitrobenzene 3: 71 percent / Zn(Hg), HCl
	Multi-step reaction with 5 steps 1: thionyl chloride / 60 °C / Reflux 2: 70 - 75 °C 3: aluminum (III) chloride / 3.5 h / 20 - 100 °C 4: hydrazine hydrate / diethylene glycol / 2 h / Reflux 5: potassium hydroxide / diethylene glycol / 5 h / 20 - 200 °C

Reference： [1]Stepniak-Biniakiewicz, Danuta [Polish Journal of Chemistry, 1980, vol. 54, # 7/8, p. 1567 - 1571]
[2]Yang, Fang; Li, Gang; Xu, Nian; Liu, Rong; Zhang, Song-Mei; Wu, Zeng-Jiang [Journal of Surfactants and Detergents, 2011, vol. 14, # 3, p. 339 - 345]

19
[ 14353-75-4 ]
[ 2985-57-1 ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 2 steps 1: 49 percent / AlCl₃ / nitrobenzene 2: 71 percent / Zn(Hg), HCl
	Multi-step reaction with 3 steps 1: aluminum (III) chloride / 3.5 h / 20 - 100 °C 2: hydrazine hydrate / diethylene glycol / 2 h / Reflux 3: potassium hydroxide / diethylene glycol / 5 h / 20 - 200 °C

20
[ 2985-57-1 ]
[ 144381-70-4 ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 5 steps 1: 92 percent / POCl₃, CsCl / 7 h / Heating 2: 89 percent 3: 78 percent / LDA / tetrahydrofuran; hexane / 1.) -78 deg C, 15 min, 2.) RT, overnight 4: 1.) NaH / 1.) THF, RT, 1 h, 2.) THF, reflux, 3 d 5: 90 percent / Me₃SiBr / 1 h / 95 °C