3D Mol Similar

Ethyl pipecolinate

: Iupac Name：ethyl piperidine-2-carboxylate; CAS No.: 15862-72-3; Molecular Weight：157.213; Modify Date.: 2022-11-24 23:46; Introduction:
Ethyl pipecolinate, with the chemical formula C8H16N2O2 and CAS registry number 15862-72-3, is a compound known for its applications in pharmaceutical and chemical industries. This colorless liquid, also referred to as ethyl piperidine-2-carboxylate, is characterized by its ethyl and pipecolinate functional groups. It is commonly used as a building block in the synthesis of various pharmaceuticals and agrochemicals. Ethyl pipecolinate exhibits potential biological activities, including anticonvulsant and antitumor properties. It is also used as a chiral auxiliary in asymmetric synthesis. Overall, Ethyl pipecolinate is a versatile compound with diverse applications in the field of chemistry and medicine.
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1. Names and Identifiers

: 1.1 Name; Ethyl pipecolinate; 1.2 Synonyms; (±)-Ethyl piperidine-2-carboxylate, DL-Homoproline ethyl ester (2R)-2-piperidin-1-iumcarboxylic acid ethyl ester 2-CARBETHOXY PIPERIDINE 2-Piperidinecarboxylic Acid Ethyl Ester 2-Piperidinecarboxylic acid, ethyl ester EINECS 239-990-6 ETHYL 2-PIPECOLATE Ethyl 2-piperidinecarboxylate Ethyl DL-piperidine-2-carboxylate hydrochloride Ethyl nipecotate(ethyl 2-Piperidinecarboxylate) Ethyl Pipecolate ethyl piperidine-2-carboxylate Ethylpiperidin-2-carboxylat ethylpiperidine-2-carboxylate MFCD00005980 Pipecolic Acid Ethyl Ester Pipecolinic Acid Ethyl Ester; View all

1.3 CAS No.: 15862-72-3

1.4 CID: 27517

1.5 EINECS(EC#): 239-990-6

1.6 Molecular Formula: C8H15NO2 (isomer)

1.7 Inchi: InChI=1S/C8H15NO2/c1-2-11-8(10)7-5-3-4-6-9-7/h7,9H,2-6H2,1H3

1.8 InChIkey: SZIKRGHFZTYTIT-UHFFFAOYSA-N

1.9 Canonical Smiles: CCOC(=O)C1CCCCN1

1.10 Isomers Smiles: CCOC(=O)C1CCCCN1

2. Properties

2.1 Density: 1.006

2.1 Boiling point: 216-217℃

2.1 Refractive index: 1.4562

2.1 Flash Point: 46℃

2.1 Precise Quality: 157.11000

2.1 PSA: 38.33000

2.1 logP: 1.02040

2.1 Appearance: Clear colorless to light yellow Liquid

2.2 Storage: Ambient temperatures.

2.3 Chemical Properties: clear colorless to light yellow liquid Ethyl pipecolinate Preparation Products And Raw materials Preparation Products

2.4 Color/Form: Clear colorless to light yellow

2.5 pKa: 8.40±0.10(Predicted)

2.6 Water Solubility: Soluble in water

2.7 StorageTemp: 2-8°C

3. Safety and Handling

3.1 Symbol: GHS02, GHS07

3.1 Hazard Codes: Xi

3.1 Signal Word: Warning

3.1 Risk Statements: R10;R36/37/38

3.1 Safety Statements: S26;S36

3.1 Packing Group: III

3.1 Hazard Class: 3

3.1 Hazard Declaration: H226-H315-H319-H335

3.1 RIDADR: UN 1993

3.1 Caution Statement: P261-P305 + P351 + P338

3.1 WGK Germany: 3

3.1 Safety: Safty information about Ethyl piperidine-2-carboxylate (CAS NO.15862-72-3) is:
Hazard Codes: Xi; C
Risk Statements: 10-36/37/38-34-20/21
R10:Flammable.
R36/37/38:Irritating to eyes, respiratory system and skin.
R34:Causes burns.
R20/21:Harmful by inhalation and in contact with skin.
Safety Statements: 26-36-36/37/39
S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.
S36:Wear suitable protective clothing.
S36/37/39:Wear suitable protective clothing, gloves and eye/face protection.
RIDADR: UN 1993 3/PG 3
WGK Germany: 3
F: 10
Hazard Note: Irritant
HazardClass: 3
PackingGroup: III; View all

3.2 Specification: Ethyl piperidine-2-carboxylate , its cas register number is 15862-72-3. It also can be called Ethyl pipecolinate ; Pipecolinic acid ethyl ester ; Ethyl 2-piperidinecarboxylate .It is a clear colorless to light yellow liquid.

4. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Flammable liquids, Category 3

Skin irritation, Category 2

Eye irritation, Category 2

Specific target organ toxicity \u2013 single exposure, Category 3

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word	Warning
Hazard statement(s)	H226 Flammable liquid and vapour H315 Causes skin irritation H319 Causes serious eye irritation H335 May cause respiratory irritation
Precautionary statement(s)
Prevention	P210 Keep away from heat, hot surfaces, sparks, open flames and other ignition sources. No smoking. P233 Keep container tightly closed. P240 Ground and bond container and receiving equipment. P241 Use explosion-proof [electrical/ventilating/lighting/...] equipment. P242 Use non-sparking tools. P243 Take action to prevent static discharges. P280 Wear protective gloves/protective clothing/eye protection/face protection. P264 Wash ... thoroughly after handling. P261 Avoid breathing dust/fume/gas/mist/vapours/spray. P271 Use only outdoors or in a well-ventilated area.
Response	P303+P361+P353 IF ON SKIN (or hair): Take off immediately all contaminated clothing. Rinse skin with water [or shower]. P370+P378 In case of fire: Use ... to extinguish. P302+P352 IF ON SKIN: Wash with plenty of water/... P321 Specific treatment (see ... on this label). P332+P313 If skin irritation occurs: Get medical advice/attention. P362+P364 Take off contaminated clothing and wash it before reuse. P305+P351+P338 IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing. P337+P313 If eye irritation persists: Get medical advice/attention. P304+P340 IF INHALED: Remove person to fresh air and keep comfortable for breathing. P312 Call a POISON CENTER/doctor/\u2026if you feel unwell.
Storage	P403+P235 Store in a well-ventilated place. Keep cool. P403+P233 Store in a well-ventilated place. Keep container tightly closed. P405 Store locked up.
Disposal	P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

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5. NMR Spectrum

13C NMR : in CDCl3

1H NMR : 400 MHz in CDCl3

IR : liquid film

Mass

6. Synthesis Route

15862-72-3Total: 5 Synthesis Route

98-98-6 377 Suppliers

15862-72-3 111 Suppliers

Literatures:
Journal of the Chemical Society, , p. 437,441
Yield: null

64-17-5 396 Suppliers

15862-72-3 111 Suppliers

Literatures:
Chemische Berichte, , vol. 29, p. 398
Yield: null

2524-52-9 118 Suppliers

15862-72-3 111 Suppliers

Literatures:
Studer, Martin; Wedemeyer-Exl, Christina; Spindler, Felix; Blaser, Hans-Ulrich Monatshefte fur Chemie, 2000 , vol. 131, # 12 p. 1335 - 1343
Yield: ~99%

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7. Precursor and Product

precursor:

64-17-5

98-98-6

2524-52-9

4043-87-2

product :

19889-77-1

482308-04-3

3433-37-2

78348-46-6

219718-34-0

18391-75-8

30727-18-5

88166-69-2

4043-87-2

4430-75-5

180533-19-1

126401-22-7

53941-92-7

105855-20-7

15932-71-5

View all

8. Other Information

8.0 BRN: 81694

8.1 Chemical Properties: clear colorless to light yellow liquid

8.2 Uses: Reactant for:
Combinatorial chemistry with hydrazones
Swift hydroamination
Synthesis of HCV NS5B polymerase inhibitors
Preparation of selective androgen receptor modulators
Decarbonylative arylation at sp3 carbon centers
Synthesis of quinoline derivatives as selective a2C-adrenoceptor antagonists

9. Computational chemical data

Molecular Weight: 157.213g/mol
Molecular Formula: C₈H₁₅NO₂
Compound Is Canonicalized: True
XLogP3-AA: null
Exact Mass: 157.110278721
Monoisotopic Mass: 157.110278721
Complexity: 136
Rotatable Bond Count: 3
Hydrogen Bond Donor Count: 1
Hydrogen Bond Acceptor Count: 3
Topological Polar Surface Area: 38.3
Heavy Atom Count: 11
Defined Atom Stereocenter Count: 0
Undefined Atom Stereocenter Count: 1
Defined Bond Stereocenter Count: 0
Undefined Bond Stereocenter Count: 0
Isotope Atom Count: 0
Covalently-Bonded Unit Count: 1
CACTVS Substructure Key Fingerprint: AAADccByMAAAAAAAAAAAAAAAAAAAAAAAAAAsAAAAAAAAAAAAAAAAHgAQAAAACCjhgAYCCALABAAIAACQCAAAAAAAAAAAAIGIAAACABIAgCAHAAAEEACQAAGYSAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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11. Realated Product Infomation

35677-84-0 ETHYL PIPECOLINATE

3105-95-1 L(-)-Pipecolinic acid

1723-00-8 D(+)-Pipecolinic acid

4043-87-2 DL-Pipecolinic acid

535-75-1 DL-Pipecolinic acid

32559-18-5 METHYL PIPECOLINATE HYDROCHLORIDE

19107-42-7 N-AMINO-4-PIPECOLINE

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