[ CAS No. 58859-46-4 ] {[proInfo.proName]}

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2D 3D

Structure of 58859-46-4 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 58859-46-4 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 58859-46-4 ]

SDS Specification

Alternatived Products of [ 58859-46-4 ]

Product Details of [ 58859-46-4 ]

CAS No. :	58859-46-4	MDL No. :	MFCD00006484
Formula :	C₈H₁₆N₂O₂	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	GQQQULCEHJQUJT-UHFFFAOYSA-N
M.W :	172.22	Pubchem ID :	100867
Synonyms :

Calculated chemistry of [ 58859-46-4 ] Expand+

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.88
Num. rotatable bonds :	3
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	49.65
TPSA :	55.56 Å²

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.27 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.1
Log Po/w (XLOGP3) :	0.11
Log Po/w (WLOGP) :	0.19
Log Po/w (MLOGP) :	0.24
Log Po/w (SILICOS-IT) :	-0.07
Consensus Log Po/w :	0.51

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.78
Solubility :	28.6 mg/ml ; 0.166 mol/l
Class :	Very soluble
Log S (Ali) :	-0.83
Solubility :	25.4 mg/ml ; 0.147 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.49
Solubility :	55.5 mg/ml ; 0.322 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.92

Safety of [ 58859-46-4 ]

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P305+P351+P338	UN#:	N/A
Hazard Statements:	H227-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

Application In Synthesis of [ 58859-46-4 ]

* 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 [ 58859-46-4 ]

[ 58859-46-4 ] Synthesis Path-Downstream 1~7

1
[ 58859-46-4 ]
[ 84946-20-3 ]
[ 84501-68-8 ]

Yield	Reaction Conditions	Operation in experiment
45%	In N,N-dimethyl acetamide; at 155℃; for 68h;Inert atmosphere;	Compound 3 (0.38 mmol, 100 mg) was dissolved in dimethylacetamide (3 mL), followed by addition of ethyl 4-aminopiperidinecarboxylate (3.8 mmol, 0.65 mL). The reaction mixture was stirred at 155 C in a silicone oil bath for 68 hours and then cooled to room temperature. The reaction mixture was then diluted with ethyl acetate and poured into a 50% saturated brine solution and then extracted with dichioromethane. The crude product was purified by column chromatography on silica gel (hexnne/ethyl acetate; 10:90) to afford Compound 4 (69.5 mg, 45%) as a yellow solid. [00124] 1H NMR (500 MHz, Methanol-d4 σ 7.35 - 7.26 (m, 1 H), 7.15 - 7.09 (m, 2H), 7.06 - 6.98 (m, 4H), 6.93 (ddd, J = 8.1 , 7.3, 1 .1 Hz, 1 H), 5.22 (s, 2H), 4.10 (qd, J = 7.0, 4.0 Hz, 4H), 3.95 (it, J = 11.0, 4.0 Hz, 2H), 2.98 (s, 1 H), 2.10 - 1.98 (m, 2H), 1.45 (dd, J = 11.9, 4.2 Hz, 2H), 1.24 (td, J = 7.1 , 3.3 Hz, 3H). 13C NMR (126 MHz, Methanol-d4) σ 163.56 (d, J = 244.6 Hz), 157.19, 155.18, 142.92, 135.30, 133.75, 129.56, 122.50, 120.86, 116.52, 116.35, 116.08, 109.13, 62.70, 51.43, 45.24, 44.10, 33.11 , 14.96. IR (neat): 3275, 1694, 1220 cm'1, m/z: [(M+H)+ ] calcd for (C22H26FNO2) 397.2040; Found 397.2070. mp 120-123 C.
45%	In N,N-dimethyl acetamide; at 155℃; for 68h;Inert atmosphere;	Compound 3 (0.38 mmol, 100 mg) was dissolved in dimethylacetamide (3 mL), followed by addition of ethyl 4-aminopiperidinecarboxylate (3.8 mmol, 0.65 mL). The reaction mixture was stirred at 155 C in a silicone oil bath for 68 hours and then cooled to room temperature. The reaction mixture was then diluted with ethyl acetate and poured into a 50% saturated brine solution and then extracted with dichioromethane. The crude product was purified by column chromatography on silica gel (hexnne/ethyl acetate; 10:90) to afford Compound 4 (69.5 mg, 45%) as a yellow solid. [00124] 1H NMR (500 MHz, Methanol-d4 σ 7.35 - 7.26 (m, 1 H), 7.15 - 7.09 (m, 2H), 7.06 - 6.98 (m, 4H), 6.93 (ddd, J = 8.1 , 7.3, 1 .1 Hz, 1 H), 5.22 (s, 2H), 4.10 (qd, J = 7.0, 4.0 Hz, 4H), 3.95 (it, J = 11.0, 4.0 Hz, 2H), 2.98 (s, 1 H), 2.10 - 1.98 (m, 2H), 1.45 (dd, J = 11.9, 4.2 Hz, 2H), 1.24 (td, J = 7.1 , 3.3 Hz, 3H). 13C NMR (126 MHz, Methanol-d4) σ 163.56 (d, J = 244.6 Hz), 157.19, 155.18, 142.92, 135.30, 133.75, 129.56, 122.50, 120.86, 116.52, 116.35, 116.08, 109.13, 62.70, 51.43, 45.24, 44.10, 33.11 , 14.96. IR (neat): 3275, 1694, 1220 cm'1, m/z: [(M+H)+ ] calcd for (C22H26FNO2) 397.2040; Found 397.2070. mp 120-123 C.
34%	at 180℃; for 0.0166667h;Microwave irradiation;	A mixture of intermediate 1(. 5 g, 1.9 mmol) and 4-amino-1-ethoxycarbonylpiperidine as a colorless oil (0.495 g, 2.8 mmol) was added to the microwave tube, stirred uniformly, microwave 180 C reaction 1min, cooled to room temperature, reddish brown solid, with methanol 15mL and dichloromethane 5mL dissolved after mixing, the column was purified to obtain a white solid, The yield was 34.0%

Reference： [1]ACS Infectious Diseases,2019,vol. 5,p. 303 - 315
[2]ACS Medicinal Chemistry Letters,2021,vol. 12,p. 1333 - 1341
[3]Journal of Medicinal Chemistry,2007,vol. 50,p. 6291 - 6294
[4]Tetrahedron Letters,1999,vol. 40,p. 6875 - 6879
[5]Tetrahedron Letters,1997,vol. 38,p. 5607 - 5610
[6]Tetrahedron Letters,1999,vol. 40,p. 2439 - 2442
[7]Synthetic Communications,1996,vol. 26,p. 3323 - 3329
[8]Patent: WO2022/35898,2022,A1 .Location in patent: Paragraph 00109; 00118; 00123-00124
[9]Patent: WO2022/35898,2022,A1 .Location in patent: Paragraph 00109; 00118; 00123-00124
[10]MedChemComm,2019,vol. 10,p. 513 - 516
[11]ACS Medicinal Chemistry Letters,2016,vol. 7,p. 245 - 249
[12]Patent: CN104910894,2017,B .Location in patent: Paragraph 0032; 0034; 0038; 0039; 0055
[13]Bioorganic and Medicinal Chemistry,2017,vol. 25,p. 6332 - 6344

2
[ 437-86-5 ]
[ 58859-46-4 ]
[ 356072-51-0 ]

Reference： [1]Bioorganic and Medicinal Chemistry Letters,2005,vol. 15,p. 1687 - 1691

3
[ 58859-46-4 ]
2-NO₂-6-Me-C₆H₃-X (X: halogen) [ No CAS ]
[ 53786-10-0 ]

Reference： [1]Bioorganic and Medicinal Chemistry Letters,2005,vol. 15,p. 1687 - 1691

4
[ 58859-46-4 ]
[ 84946-20-3 ]
[ 75970-99-9 ]

Yield	Reaction Conditions	Operation in experiment
	With 2,3-Lutidine; 1-methyl-pyrrolidin-2-one; sodium hydroxide; In tetrahydrofuran;	EXAMPLE 8a To a 25 mL 3-neck flask equipped with a thermometer, reflux consenser and stir bar were added, under a nitrogen atmosphere, 822 mg (4.8 mmol) of Compound XII (Lancaster Synthesis, Inc., Windham, N.H.), and 0.93 mL of lutidine. The mixture was heated to 120 C., whereupon a solution of 1.04 g (4 mmol., 1 eq.) of Compound X (Aldrich Chemical Co., Milwaukee, Wis.), 8 mmol of tetrabutylammonium fluoride (obtained from its 1.0M THF solution by distillation under vacuum with anhydrous toluene) and 4 mL of N-methylpyrrolidinone was added slowly over 2 h. The reaction mixture was allowed to stir at 120 C. for 1 h. High-performance liquid chromatography revealed >95% coversion to Compound XIVa (in free base form). The reaction mixture was allowed to cool to ambient temperature, and slowly poured into a solution of 5% aqueous NaOH while stirring. The resulting suspension was allowed to stir at 0-10 C. for 30 minutes, and the resulting solid product was collected by vacuum filtration, washed with water (3*5 mL), and air dried for 30 minutes under vacuum to afford crude Compound XIVa (in free base form): 1 H NMR (300 MHz, CDCl3) δ7.53 (1H, d, J=7.8 Hz), 7.22-6.92 (7H, m, two groups), 5.12 (2H, s), 4.37 (1H, NH br. d), 4.12 (2H+1H, m overlapped), 4.07 (2H, q, J=7.0 Hz), 2.98 (2H, pseudo t), 2.09 (2H, pseudo d), 1.30 (2H, m overlapped), 1.24 (3H, t, J=7.0 Hz); 13 C NMR (75 MHz, CDCl3) δ164.2 and 161.0 (13 C-19 F coupling), 155.6, 153.3, 142.2, 134.5, 131.4, 128.3, 121.8, 120.0, 116.6, 116.3, 116.1, 107.5, 61.5, 50.1, 45.0, 42.8, 32.6, 14.8. It is to be noted that under the same reaction conditions as above, but without the use of tetrabutylammonium fluoride, only 5% conversion (high-performance liquid chromatography) to Compound XIVa (in free base form) was achieved after 3 h at 120 C. The crude Compound XIVa (in free base form) obtained above was placed in a 50 mL, 3-neck flask equipped with a thermometer, reflux condenser and stir bar. 5 mL of 48% hydrobromic acid was added, and the resulting mixture was heated to 110 C. and allowed to stir at that temperature for 2 h. After the reaction was complete (>98% conversion to norastemizole as shown by high-performance liquid chromatography), the reaction mixture was allowed to cool to room temperature, and 10 mL of toluene and 10 mL of water were added, with stirring.

Reference： [1]Patent: US5817823,1998,A

5
[ 67-66-3 ]
[ 58859-46-4 ]
[ 84946-20-3 ]
[ 84501-68-8 ]

Yield	Reaction Conditions	Operation in experiment
12.1 parts (40.5%)	With sodium hydroxide; In water;	Example 4 A mixture of 9.8 parts of ethyl 4-amino-1-piperidinecarboxylate and 15 parts of 2-chloro-1-(4-fluorophenylmethyl)-1H-benzimidazole was heated to 120 C. The mixture was stirred at 120 C. during 43 hours. After cooling, 100 parts of trichloromethane were added and the whole was thouroughly stirred. The mixture was washed with water. The aqueous layer was separated and the organic mixture was filtered and evaporated. The collected solid material was dissolved in 100 parts of water and subsequently 100 parts of 20% sodium hydroxide solution were added. The precipitate was filtered and dried in vacuo at 50 C., yielding 12.1 parts (40.5%) of ethyl 4-[[1-[(4-fluorophenyl)methyl]-1H-benzimidazol-2-yl]amino]-1-piperidinecarboxylate; mp. 181 C. (compound 21).

Reference： [1]Patent: US4835161,1989,A

6
[ 58859-46-4 ]
[ 287730-14-7 ]
[ 1352002-42-6 ]

Reference： [1]Journal of Heterocyclic Chemistry,2011,vol. 48,p. 1317 - 1322

7
[ 23779-97-7 ]
[ 58859-46-4 ]
ethyl 4-((8-(trifluoromethyl)quinolin-4-yl)amino)piperidine-1-carboxylate [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
27%	With phenol; at 82 - 100℃; for 92h;Sealed tube;	4-Chloro-(8-trifluoromethyl)quinoline (1.50 g, 6.5 mmol), ethyl 4-amino-1-piperidinecarboxylate (1.02 g, 5.9 mmol), and phenol (3.04 g, 32 mol) were heated at 82C in asealed Carius vessel for 20 hours. Additional ethyl 4-amino-1-piperidine carboxylate(0.20 g, 1.2 mmol) was added. The vessel was again sealed and heated for a further 3days at 100C. whereupon TLC indicated that no unreacted quinoline remained. Thereaction mixture was diluted with chloroform (25 mL) and rinsed with 10% 8 soda (5 x10 mL), followed by further rinsing with brine (2 x 10 mL). The organic layer was driedover MgSO4 and concentrated under reduced pressure with warming to yield a thick,brown oil. This was diluted with dichloromethane and adsorbed onto silica, thenpurified by flash chromatography on silica, eluting with a gradient of 100% hexanes to100% ethyl acetate. The desired product was obtained as a beige solid (0.63 g, 27%, Rf =0.4 (silica, ethyl acetate)). The quinoline phenolate was also isolated fromchromatography (a sparkling, white, crystalline solid, 0.94 g, 50%, mp = 175.4-181.0C,Rf = 0.7 (silica, ethyl acetate)).

Reference： [1]Molecules,2020,vol. 25

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Isomers

Technical Information

• Acyl Group Substitution • Arndt-Eistert Homologation • Bouveault-Blanc Reduction • Buchwald-Hartwig C-N Bond and C-O Bond Formation Reactions • Catalytic Hydrogenation • Chan-Lam Coupling Reaction • Complex Metal Hydride Reductions • Ester Cleavage • Hunsdiecker-Borodin Reaction • Hydride Reductions • Lawesson's Reagent • Leuckart-Wallach Reaction • Mannich Reaction • Passerini Reaction • Petasis Reaction • Preparation of Amines • Preparation of Carboxylic Acids • Reactions of Amines • Reactions of Carboxylic Acids • Reactions with Organometallic Reagents • Schmidt Reaction • Specialized Acylation Reagents-Carbodiimides and Related Reagents • Specialized Acylation Reagents-Ketenes • Specialized Acylation Reagents-Vilsmeier Reagent • Ugi Reaction

Historical Records

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[ 58859-46-4 ]

Amides

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[ 58859-46-4 ]

Piperidines

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Ghs Precautionary Statements

Precautionary Statements-General
Code	Phrase
P101	If medical advice is needed,have product container or label at hand.
P102	Keep out of reach of children.
P103	Read label before use
Prevention
Code	Phrase
P201	Obtain special instructions before use.
P202	Do not handle until all safety precautions have been read and understood.
P210	Keep away from heat/sparks/open flames/hot surfaces. - No smoking.
P211	Do not spray on an open flame or other ignition source.
P220	Keep/Store away from clothing/combustible materials.
P221	Take any precaution to avoid mixing with combustibles
P222	Do not allow contact with air.
P223	Keep away from any possible contact with water, because of violent reaction and possible flash fire.
P230	Keep wetted
P231	Handle under inert gas.
P232	Protect from moisture.
P233	Keep container tightly closed.
P234	Keep only in original container.
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P240	Ground/bond container and receiving equipment.
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P242	Use only non-sparking tools.
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P251	Pressurized container: Do not pierce or burn, even after use.
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P261	Avoid breathing dust/fume/gas/mist/vapours/spray.
P262	Do not get in eyes, on skin, or on clothing.
P263	Avoid contact during pregnancy/while nursing.
P264	Wash hands thoroughly after handling.
P265	Wash skin thouroughly after handling.
P270	Do not eat, drink or smoke when using this product.
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P272	Contaminated work clothing should not be allowed out of the workplace.
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P280	Wear protective gloves/protective clothing/eye protection/face protection.
P281	Use personal protective equipment as required.
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P285	In case of inadequate ventilation wear respiratory protection.
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Code	Phrase
P301	IF SWALLOWED:
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P311	Call a POISON CENTER or doctor/physician.
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P314	Get medical advice/attention if you feel unwell.
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P302 + P352	IF ON SKIN: wash with plenty of soap and water.
P321
P322
P330	Rinse mouth.
P331	Do NOT induce vomiting.
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P378
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P390	Absorb spillage to prevent material damage.
P391	Collect spillage. Hazardous to the aquatic environment
P301 + P310	IF SWALLOWED: Immediately call a POISON CENTER or doctor/physician.
P301 + P312	IF SWALLOWED: call a POISON CENTER or doctor/physician IF you feel unwell.
P301 + P330 + P331	IF SWALLOWED: Rinse mouth. Do NOT induce vomiting.
P302 + P334	IF ON SKIN: Immerse in cool water/wrap in wet bandages.
P302 + P350	IF ON SKIN: Gently wash with plenty of soap and water.
P303 + P361 + P353	IF ON SKIN (or hair): Remove/Take off Immediately all contaminated clothing. Rinse SKIN with water/shower.
P304 + P312	IF INHALED: Call a POISON CENTER or doctor/physician if you feel unwell.
P304 + P340	IF INHALED: Remove victim to fresh air and Keep at rest in a position comfortable for breathing.
P304 + P341	IF INHALED: If breathing is difficult, remove victim to fresh air and keep at rest in a position comfortable for breathing.
P305 + P351 + P338	IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing.
P306 + P360	IF ON CLOTHING: Rinse Immediately contaminated CLOTHING and SKIN with plenty of water before removing clothes.
P307 + P311	IF exposed: call a POISON CENTER or doctor/physician.
P308 + P313	IF exposed or concerned: Get medical advice/attention.
P309 + P311	IF exposed or if you feel unwell: call a POISON CENTER or doctor/physician.
P332 + P313	IF SKIN irritation occurs: Get medical advice/attention.
P333 + P313	IF SKIN irritation or rash occurs: Get medical advice/attention.
P335 + P334	Brush off loose particles from skin. Immerse in cool water/wrap in wet bandages.
P337 + P313	IF eye irritation persists: Get medical advice/attention.
P342 + P311	IF experiencing respiratory symptoms: call a POISON CENTER or doctor/physician.
P370 + P376	In case of fire: Stop leak if safe to Do so.
P370 + P378	In case of fire:
P370 + P380	In case of fire: Evacuate area.
P370 + P380 + P375	In case of fire: Evacuate area. Fight fire remotely due to the risk of explosion.
P371 + P380 + P375	In case of major fire and large quantities: Evacuate area. Fight fire remotely due to the risk of explosion.
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Code	Phrase
P401
P402	Store in a dry place.
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P412	Do not expose to temperatures exceeding 50 oC/ 122 oF.
P413
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P402 + P404	Store in a dry place. Store in a closed container.
P403 + P233	Store in a well-ventilated place. Keep container tightly closed.
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P410 + P412	Protect from sunlight. Do not expose to temperatures exceeding 50 oC/122oF.
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Disposal
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Physical hazards
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H200	Unstable explosive
H201	Explosive; mass explosion hazard
H202	Explosive; severe projection hazard
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H205	May mass explode in fire
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H222	Extremely flammable aerosol
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H240	Heating may cause an explosion
H241	Heating may cause a fire or explosion
H242	Heating may cause a fire
H250	Catches fire spontaneously if exposed to air
H251	Self-heating; may catch fire
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

[ CAS No. 58859-46-4 ] {[proInfo.proName]}

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[ 58859-46-4 ] Synthesis Path-Downstream 1~7

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Piperidines

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