87066-94-2|2-(1-Piperidinyl)benzyl Alcohol| Ambeed

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Quality Control of [ 87066-94-2 ] Purity: 95% SDS Specification

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Product Details of [ 87066-94-2 ]

CAS No. :	87066-94-2
Formula :	C₁₂H₁₇NO
M.W :	191.27
SMILES Code :	OCC1=C(C=CC=C1)N1CCCCC1
MDL No. :	MFCD05864821
InChI Key :	XWFXVEQCVPXALT-UHFFFAOYSA-N
Pubchem ID :	13021767

Safety of [ 87066-94-2 ]

GHS Pictogram:
Signal Word:	Warning
Hazard Statements:	H302-H315-H319-H335
Precautionary Statements:	P261-P280-P301+P312-P302+P352-P305+P351+P338

Computational Chemistry of [ 87066-94-2 ] Show Less

Physicochemical Properties

Num. heavy atoms	14
Num. arom. heavy atoms	6
Fraction Csp3	0.5
Num. rotatable bonds	2
Num. H-bond acceptors	1.0
Num. H-bond donors	1.0
Molar Refractivity	62.02
TPSA ? Topological Polar Surface Area: Calculated from Ertl P. et al. 2000 J. Med. Chem.	23.47 Å²

Lipophilicity

Log P_o/w (iLOGP)? iLOGP: in-house physics-based method implemented from Daina A et al. 2014 J. Chem. Inf. Model.	2.41
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	2.0
Log P_o/w (WLOGP)? WLOGP: Atomistic method implemented from Wildman SA and Crippen GM. 1999 J. Chem. Inf. Model.	1.64
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.	2.01
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	2.41
Consensus Log P_o/w? Consensus Log P_o/w: Average of all five predictions	2.09

Water Solubility

Log S (ESOL):? ESOL: Topological method implemented from Delaney JS. 2004 J. Chem. Inf. Model.	-2.47
Solubility	0.647 mg/ml ; 0.00338 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.	-2.12
Solubility	1.45 mg/ml ; 0.0076 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	-2.95
Solubility	0.213 mg/ml ; 0.00111 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	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	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	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.	-6.05 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	1.0
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)	1.25

Application In Synthesis of [ 87066-94-2 ]

* 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 [ 87066-94-2 ]

[ 87066-94-2 ] Synthesis Path-Downstream 1~27

1
[ 87066-94-2 ]
[ 34595-26-1 ]
[ 87067-07-0 ]

References: [1]Tetrahedron Letters,1983,vol. 24,p. 2213 - 2216.

2
[ 87066-94-2 ]
[ 173069-82-4 ]

References: [1]Journal of Medicinal Chemistry,1996,vol. 39,p. 596 - 604.

3
[ 81215-42-1 ]
[ 87066-94-2 ]

References: [1]Journal of Medicinal Chemistry,1996,vol. 39,p. 596 - 604.

4
[ 34595-26-1 ]
[ 87066-94-2 ]

Yield	Reaction Conditions	Operation in experiment
572 mg		(2) To a solution of the Compound 3 (568 mg) in ethanol (6 mE) was added sodium borohydride (114 mg) under ice- cooling, and the resulting mixture was stirred at the same temperature for 1 hout To the reaction mixture was addedacetic acid, and the resulting mixture was stirred, and then concentrated under reduced pressure. To the resulting residues were added ethyl acetate and a saturated aqueous solution of sodium hydrogen carbonate, and the resulting mixture was stirred, and then extracted with ethyl acetate. The resulting organic layers were washed with saturated brine, dried, and concentrated under reduced pressure to give the Compound 4 (572 mg) as a pale yellow liquid. MS (APCI): mlz 192 [M+H]
572 mg	With sodium tetrahydroborate; ethanol; for 1h;Cooling with ice;	(2) To a solution of compound 3 (568 mg) in ethanol (6 mL)Sodium borohydride (114 mg) was added to the solution under ice cooling,Is added,The mixture was stirred at the same temperature for 1 hour.Acetic acid was added to the reaction mixture and the mixture was stirred,And concentrated under reduced pressure.Ethyl acetate and a saturated aqueous sodium hydrogen carbonate solution were added to the residue, and the mixture was stirred and then extracted with ethyl acetate.The obtained organic layer was washed with saturated brine,Drying,Concentration under reduced pressure gave Compound 4(572 mg)As a pale yellow liquid.

References: [1]Zeitschrift fur Naturforschung, B: Chemical Sciences,1998,vol. 53,p. 1369 - 1378.
[2]Patent: US2018/258076,2018,A1 .Location in patent: Paragraph 0496.
[3]Patent: JP2018/199673,2018,A .Location in patent: Paragraph 0170.

5
[ 87066-94-2 ]
1-<2-(Hydroxymethyl)phenyl>-2-piperidon [ No CAS ]

References: [1]Zeitschrift fur Naturforschung, B: Chemical Sciences,1998,vol. 53,p. 1369 - 1378.

6
[ 110-89-4 ]
air [ No CAS ]
[ 87066-94-2 ]

References: [1]Journal of Medicinal Chemistry,1996,vol. 39,p. 596 - 604.

7
[ 394-35-4 ]
[ 87066-94-2 ]

References: [1]Journal of Medicinal Chemistry,1996,vol. 39,p. 596 - 604.

8
[ 87066-94-2 ]
[ 117323-54-3 ]

References: [1]Journal of Medicinal Chemistry,1996,vol. 39,p. 596 - 604.

9
[ 87066-94-2 ]
2-[2-(2-Piperidin-1-yl-phenylmethanesulfinyl)-imidazol-1-yl]-pyridine [ No CAS ]

References: [1]Journal of Medicinal Chemistry,1996,vol. 39,p. 596 - 604.

10
[ 87066-94-2 ]
[ 117323-51-0 ]

References: [1]Journal of Medicinal Chemistry,1996,vol. 39,p. 596 - 604.

11
[ 87066-94-2 ]
3-Methyl-2-[2-(2-piperidin-1-yl-phenylmethanesulfinyl)-imidazol-1-yl]-pyridine [ No CAS ]

References: [1]Journal of Medicinal Chemistry,1996,vol. 39,p. 596 - 604.

12
[ 87066-94-2 ]
2-[2-(2-Piperidin-1-yl-phenylmethanesulfonyl)-imidazol-1-yl]-pyridine [ No CAS ]

References: [1]Journal of Medicinal Chemistry,1996,vol. 39,p. 596 - 604.

13
[ 87066-94-2 ]
[ 117323-52-1 ]

References: [1]Journal of Medicinal Chemistry,1996,vol. 39,p. 596 - 604.

14
[ 87066-94-2 ]
3-Methyl-2-[2-(2-piperidin-1-yl-phenylmethanesulfonyl)-imidazol-1-yl]-pyridine [ No CAS ]

References: [1]Journal of Medicinal Chemistry,1996,vol. 39,p. 596 - 604.

15
[ 87066-94-2 ]
3-Methoxy-2-[2-(2-piperidin-1-yl-phenylmethanesulfinyl)-imidazol-1-yl]-pyridine [ No CAS ]

References: [1]Journal of Medicinal Chemistry,1996,vol. 39,p. 596 - 604.

16
[ 87066-94-2 ]
3-Methoxy-2-[2-(2-piperidin-1-yl-phenylmethanesulfonyl)-imidazol-1-yl]-pyridine [ No CAS ]

References: [1]Journal of Medicinal Chemistry,1996,vol. 39,p. 596 - 604.

18
[ 446-52-6 ]
[ 87066-94-2 ]

References: [1]Patent: US2018/258076,2018,A1 .
[2]Patent: JP2018/199673,2018,A .
[3]Patent: WO2022/76383,2022,A1 .

19
[ 110-89-4 ]
[ 87066-94-2 ]

References: [1]Patent: US2018/258076,2018,A1 .
[2]Patent: JP2018/199673,2018,A .
[3]Patent: WO2022/76383,2022,A1 .

20
[ 87066-94-2 ]
C₃₀H₃₇F₂N₅O*3ClH [ No CAS ]

References: [1]Patent: US2018/258076,2018,A1 .

21
[ 87066-94-2 ]
C₁₅H₂₀N₄ [ No CAS ]

References: [1]Patent: US2018/258076,2018,A1 .
[2]Patent: JP2018/199673,2018,A .

22
[ 527-73-1 ]
[ 87066-94-2 ]
C₁₅H₁₈N₄O₂ [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
661 mg	With triphenylphosphine; diethylazodicarboxylate; In tetrahydrofuran; toluene; at 20.0℃; for 14.5h;Cooling with ice;	(3) To a suspension of the Compound 4 (569 mg), the Compound 5 (339 mg), and triphenylphosphine (944 mg) in tetrahydroffiran (12 mE) was added diethyl azodicarboxylate (40 wt % solution in toluene, 1.65 mE) under ice- cooling, and the resulting mixture was stirred at room temperature for 14.5 hours. The reaction mixture was concentrated under reduced pressure, and then the resulting residues were purified by silica gel column chromatography (hexane:ethyl acetate=95:5 to 70:30) to give the Compound 6 (661 mg) as a yellow viscous material. MS (APCI): mlz287 [M+H]
661 mg	With triphenylphosphine; diethylazodicarboxylate; In tetrahydrofuran; toluene; at 20.0℃; for 14.5h;Cooling with ice;	(3) Compound 4 (569 mg), Compound 5 (339 mg),Triphenylphosphine (944 mg) inTetrahydrofuran (12 mL)To the suspension under ice coolingDiethyl azodicarboxylate(40 wt% toluene solution,1.65 mL) was added,And the mixture was stirred at room temperature for 14.5 hours.The reaction mixture was concentrated under reduced pressure, The residue was purified by silica gel column chromatography (hexane: ethyl acetate = 95: 5 to 70:30)Compound 6 (661 mg) was obtained as a yellow viscous substance.

References: [1]Patent: US2018/258076,2018,A1 .Location in patent: Paragraph 0496.
[2]Patent: JP2018/199673,2018,A .Location in patent: Paragraph 0170.

23
[ 87066-94-2 ]
C₁₈H₂₄N₂O₂S₃ [ No CAS ]

References: [1]Patent: WO2022/76383,2022,A1 .

24
[ 87066-94-2 ]
N,N-dimethyl-5-[[2-(1-piperidinyl)benzyl]sulfonyl]thiophene-3-sulfonamide [ No CAS ]

References: [1]Patent: WO2022/76383,2022,A1 .

25
[ 87066-94-2 ]
C₁₈H₂₄N₂O₂S₃ [ No CAS ]

References: [1]Patent: WO2022/76383,2022,A1 .

26
[ 87066-94-2 ]
N,N-dimethyl-5-[[2-(1-piperidinyl)benzyl]sulfonyl]thiophene-2-sulfonamide [ No CAS ]

References: [1]Patent: WO2022/76383,2022,A1 .

27
[ 87066-94-2 ]
[ 124-63-0 ]
C₁₃H₁₉NO₃S [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	With trimethylamine; In dichloromethane; for 2.0h;	To a 100 mL three necked flask was added 30 mL DCM, compound 37B (318 mg, 1.66 mmol, 1.0 eq) and trimethylamine (252 mg, 2.49 mmol, 1.5 eq). MsCl (286 mg, 2.49 mmol, 1.5 eq) was added to the mixture drop-wise at 0 C. Then the mixture was stirred at 0 C for 2 h. TLC showed the reaction was completed. The reaction mixture was concentrated in vacuum at 5 C and the residue compound 37C (1.3 g, crude, A179-3) was used directly for the next step at once without further purification.
	With trimethylamine; In dichloromethane; for 2.0h;	To a 100 mL three necked flask was added 30 mL DCM, compound 37B (318 mg, 1.66 mmol, 1.0 eq) and trimethylamine (252 mg, 2.49 mmol, 1.5 eq). MsCl (286 mg, 2.49 mmol, 1.5 eq) was added to the mixture drop-wise at 0 C. Then the mixture was stirred at 0 C for 2 h. TLC showed the reaction was completed. The reaction mixture was concentrated in vacuum at 5 C and the residue compound 37C (1.3 g, crude, A179-3) was used directly for the next step at once without further purification.

References: [1]Patent: WO2022/76383,2022,A1 .Location in patent: Paragraph 00304; 00306.
[2]Patent: WO2022/76383,2022,A1 .Location in patent: Paragraph 00304; 00306.

Historical Records

Technical Information

• Appel Reaction • Buchwald-Hartwig C-N Bond and C-O Bond Formation Reactions • Chugaev Reaction • Corey-Kim Oxidation • Dess-Martin Oxidation • Hydride Reductions • Jones Oxidation • Martin's Sulfurane Dehydrating Reagent • Mitsunobu Reaction • Moffatt Oxidation • Oxidation of Alcohols by DMSO • Preparation of Alcohols • Preparation of Amines • Reactions of Alcohols • Reactions of Benzene and Substituted Benzenes • Reactions with Organometallic Reagents • Ritter Reaction • Sharpless Olefin Synthesis • Swern Oxidation

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H252	Self-heating in large quantities; may catch fire
H260	In contact with water releases flammable gases which may ignite spontaneously
H261	In contact with water releases flammable gas
H270	May cause or intensify fire; oxidizer
H271	May cause fire or explosion; strong oxidizer
H272	May intensify fire; oxidizer
H280	Contains gas under pressure; may explode if heated
H281	Contains refrigerated gas; may cause cryogenic burns or injury
H290	May be corrosive to metals
Health hazards
Code	Phrase
H300	Fatal if swallowed
H301	Toxic if swallowed
H302	Harmful if swallowed
H303	May be harmful if swallowed
H304	May be fatal if swallowed and enters airways
H305	May be harmful if swallowed and enters airways
H310	Fatal in contact with skin
H311	Toxic in contact with skin
H312	Harmful in contact with skin
H313	May be harmful in contact with skin
H314	Causes severe skin burns and eye damage
H315	Causes skin irritation
H316	Causes mild skin irritation
H317	May cause an allergic skin reaction
H318	Causes serious eye damage
H319	Causes serious eye irritation
H320	Causes eye irritation
H330	Fatal if inhaled
H331	Toxic if inhaled
H332	Harmful if inhaled
H333	May be harmful if inhaled
H334	May cause allergy or asthma symptoms or breathing difficulties if inhaled
H335	May cause respiratory irritation
H336	May cause drowsiness or dizziness
H340	May cause genetic defects
H341	Suspected of causing genetic defects
H350	May cause cancer
H351	Suspected of causing cancer
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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CAS No.: 87066-94-2

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CAS No.: 87066-94-2

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