[ CAS No. 3105-95-1 ] {[proInfo.proName]}

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2D 3D

Structure of 3105-95-1 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 3105-95-1 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 3105-95-1 ]

SDS Specification

Alternatived Products of [ 3105-95-1 ]

Product Details of [ 3105-95-1 ]

CAS No. :	3105-95-1	MDL No. :	MFCD00005981
Formula :	C₆H₁₁NO₂	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	HXEACLLIILLPRG-YFKPBYRVSA-N
M.W :	129.16	Pubchem ID :	439227
Synonyms :		Chemical Name :	(S)-Piperidine-2-carboxylic acid

Calculated chemistry of [ 3105-95-1 ] Expand+

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.83
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	37.33
TPSA :	49.33 ?2

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) :	-8.73 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.16
Log Po/w (XLOGP3) :	-2.31
Log Po/w (WLOGP) :	-0.17
Log Po/w (MLOGP) :	-2.21
Log Po/w (SILICOS-IT) :	0.46
Consensus Log Po/w :	-0.61

Druglikeness

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

Water Solubility

Log S (ESOL) :	0.88
Solubility :	981.0 mg/ml ; 7.59 mol/l
Class :	Highly soluble
Log S (Ali) :	1.81
Solubility :	8340.0 mg/ml ; 64.6 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	-0.42
Solubility :	48.5 mg/ml ; 0.376 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.69

Safety of [ 3105-95-1 ]

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P305+P351+P338	UN#:
Hazard Statements:	H315-H319-H335	Packing Group:
GHS Pictogram:

Application In Synthesis of [ 3105-95-1 ]

* 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.

Upstream synthesis route of [ 3105-95-1 ]
Downstream synthetic route of [ 3105-95-1 ]

[ 3105-95-1 ] Synthesis Path-Upstream 1~1

1
[ 3105-95-1 ]
[ 136030-04-1 ]

Reference： [1] Journal of Medicinal Chemistry, 2005, vol. 48, # 20, p. 6386 - 6392

[ 3105-95-1 ] Synthesis Path-Downstream 1~3

1
[ 67-56-1 ]
[ 3105-95-1 ]
[ 18650-39-0 ]

Yield	Reaction Conditions	Operation in experiment
92%	With thionyl chloride; at 0 - 20℃;	(S)-Piperidme-2-carboxylic acid (10.00 g, 77.46 mmol) in methanol (200ml) at 0°Cwas added thionyl chloride (15.0 ml, 205.61 mmol) under Ar. The mixture was stirred at 0°C for 30 min, then RT overnight, evaporated and crystallized with EtOH to afford the title product (9.90 g, 92percent yield). EIMS m/z 144.1 ( \| M ]++I I ).
79.1%	With thionyl chloride; at 0 - 70℃; for 4h;	To a solution of (i)-piperidine-2-carboxylic acid ( 10.0 g. 77.4 mmol) in MeOH (50 mL) was added thionyl chloride (8.5 mL, 1 17.2 mmol) dropwise at 0 °C. The mixture was stirred at 0 °C for 1 hr and at 70 °C for another 3 hrs. After the reaction was completed, the mixture was concentrated in vacuo to give the title compound as a white solid (11.0 g, 79.1percent). The compound was characterized by the following spectroscopic data: MS (ESI, pos.ion) m/z: 144.1 [M+H] +; NMR (400 MHz, CDC13) delta (ppm): 5.02 (br, 1 H), 4.00 (br, 1 H), 3.85 (s, 3H), 3.63 (br, 1 H), 3.15 (br, 1 H), 2.28 (m, 1 H), 2.08 (m, 2H), 1.86 (m. 2H), 1.63 (br, 1H).
79.1%	With thionyl chloride; at 0 - 70℃; for 4h;	To a solution of L(-)-pipecolinic acid (10.0 g.77.4 mmol) in MeOH (50 mL) was added thionyl chloride (8.5 mL 117.2 mmol) dropwise at 0 °C. At the end of the addition, the mixture was stirred at 0 °C for 1.0 hr and then at 70 °C for another 3.0 hrs. After the reaction was completed, the mixture was concentrated in vacuo to give the title compound as a white solid (11.0 g.79.1percent). The compound was characterized by the following spectroscopic data:MS (LSI. pos.ion) w r: 144.1 [M+H] : and NMR (400 MHz. CDCl;,)i)(ppm): 5.02 (br. lH).4.00(br.1 H).3.85 (s.3H).3.63 (br. lH).3.15(br. lH). 2.28 (m.1H).2.08 (m.2H).1.86 (m.2H).1.63 (br.1H).

With thionyl chloride; at 0 - 70℃; for 4h;

11655] To a solution of (s)-piperidine-2-carboxylic acid (10.0 g, 77.4 mmol) in MeOH (50 mE) was added thionyl chloride (8.5 mE, 117.2 mmol) dropwise at 0° C. The mixture was stirred at 0° C. for 1 hr and at 70° C. for another 3 hrs. Afier the reaction was completed, the mixture was concentrated in vacuo to give the title compound as a white solid (11.0 g, 79.1percent). The compound was characterized by the following spectroscopic data:11656] MS (ESI, pos.ion) mlz: 144.1 [M+H]11657] ?H NMR (400 MHz, CDC13) oe (ppm): 5.02 (br, 1H),4.00 (br, 1H), 3.85 (s, 3H), 3.63 (br, 1H), 3.15 (br, 1H), 2.28 (m, 1H), 2.08 (m, 2H), 1.86 (m, 2H), 1.63 (br, 1H).

Reference： [1]Journal of Medicinal Chemistry,2005,vol. 48,p. 7333 - 7342
[2]Chemistry - A European Journal,2010,vol. 16,p. 7547 - 7553
[3]Patent: WO2015/28850,2015,A1 .Location in patent: Page/Page column 88
[4]Tetrahedron Letters,1991,vol. 32,p. 7183 - 7186
[5]Patent: WO2014/19344,2014,A1 .Location in patent: Paragraph 00601
[6]Patent: WO2014/82379,2014,A1 .Location in patent: Page/Page column 170; 171
[7]Tetrahedron Letters,1990,vol. 31,p. 2341 - 2344
[8]Patent: US2015/79028,2015,A1 .Location in patent: Paragraph 1638; 1654; 1655; 1656; 1657

2
[ 501-53-1 ]
[ 3105-95-1 ]
[ 28697-11-2 ]

Yield	Reaction Conditions	Operation in experiment
89%	With sodium carbonate; In 1,4-dioxane; water;	To a 100 mL roundbottom containing a stir bar was added (

Reference： [1]Organic and Biomolecular Chemistry,2019,vol. 17,p. 2734 - 2746
[2]Patent: WO2019/152527,2019,A1 .Location in patent: Paragraph 00274; 00278
[3]Tetrahedron Letters,1994,vol. 35,p. 8871 - 8872
[4]Patent: CN103554112,2016,B .Location in patent: Page/Page column 3

3
[ 28697-11-2 ]
[ 3105-95-1 ]

Reference： [1]Tetrahedron Asymmetry,1998,vol. 9,p. 1951 - 1965

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Isomers

Technical Information

? Arndt-Eistert Homologation ? Hunsdiecker-Borodin Reaction ? Passerini Reaction ? Preparation of Amines ? Preparation of Carboxylic Acids ? Reactions of Amines ? Reactions of Carboxylic Acids ? Schmidt Reaction ? Specialized Acylation Reagents-Ketenes ? Ugi Reaction

Historical Records

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[ 3105-95-1 ]

A257502[ 1723-00-8 ]

H-D-HoPro-OH

Reason: Optical isomers

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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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P242	Use only non-sparking tools.
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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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P285	In case of inadequate ventilation wear respiratory protection.
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P235 + P410	Keep cool. Protect from sunlight.
Response
Code	Phrase
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P311	Call a POISON CENTER or doctor/physician.
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P320
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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P336	Thaw frosted parts with lukewarm water. Do not rub affected area.
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P342	If experiencing respiratory symptoms:
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P351	Rinse cautiously with water for several minutes.
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P361	Remove/Take off immediately all contaminated clothing.
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P378
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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.
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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.
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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:
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[ CAS No. 3105-95-1 ] {[proInfo.proName]}

Quality Control of [ 3105-95-1 ]

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Product Details of [ 3105-95-1 ]

Calculated chemistry of [ 3105-95-1 ] Expand+

Physicochemical Properties

Pharmacokinetics

Lipophilicity

Druglikeness

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Medicinal Chemistry

Safety of [ 3105-95-1 ]

Application In Synthesis of [ 3105-95-1 ]

[ 3105-95-1 ] Synthesis Path-Upstream 1~1

[ 3105-95-1 ] Synthesis Path-Downstream 1~3

Technical Information

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