3D Mol Similar

Nipecotic acid

Iupac Name：piperidine-3-carboxylic acid

CAS No.: 498-95-3

Molecular Weight：129.15704

Modify Date.: 2022-11-29 12:28

Introduction:

off-white to pale yellow-beige powder

Nipecotic acid is a piperidinemonocarboxylic acid that is piperidine in which one of the hydrogens at position 3 is substituted by a carboxylic acid group. It is a piperidinemonocarboxylic acid and a beta-amino acid.

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1. Names and Identifiers

: 1.1 Name; Nipecotic acid; 1.2 Synonyms; (±)-Nipecotic acid (±)-β-Homoproline 3-Carboxypiperidine 3-Piperidinecarboxylic acid DL-Nipecotic acid Hexahydronicotinic acid

1.3 CAS No.: 498-95-3

1.4 CID: 4498

1.5 EINECS(EC#): 207-873-9

1.6 Molecular Formula: C6H11NO2 (isomer)

1.7 Inchi: InChI=1S/C6H11NO2/c8-6(9)5-2-1-3-7-4-5/h5,7H,1-4H2,(H,8,9)

1.8 InChIkey: XJLSEXAGTJCILF-UHFFFAOYSA-N

1.9 Canonical Smiles: C1CC(CNC1)C(=O)O

1.10 Isomers Smiles: C1CC(CNC1)C(=O)O

2. Properties

2.1 Density: 1.125

2.1 Melting point: 261℃ (dec.)

2.1 Boiling point: 265.8 °C at 760 mmHg

2.1 Refractive index: 1.478

2.1 Flash Point: 114.5 °C

2.1 Precise Quality: 129.07900

2.1 PSA: 49.33000

2.1 logP: 0.39940

2.1 Solubility: water: soluble50mg/mL, clear, colorless to faintly yellow

2.2 Appearance: off-white to pale yellow-beige powder

2.3 Storage: Ambient temperatures.

2.4 Chemical Properties: off-white to pale yellow-beige powder

2.5 Color/Form: White to Yellow Solid

2.6 pKa: pK1:3.35(+1);pK2:10.64(0) (25°C)

2.7 Water Solubility: soluble in water;water: soluble 50mg/mL, clear, colorless to faintly yellow

2.8 StorageTemp: Store at 0-5°C

3. Use and Manufacturing

3.1 Definition: ChEBI: A piperidinemonocarboxylic acid that is piperidine in which one of the hydrogens at position 3 is substituted by a carboxylic acid group.

3.2 Methods of Manufacturing: To 0.25 g methyl nicotinate in 40 ml of H20, HRO/Na-β catalyst (50 mg) was added in areactor vessel. The reactor vessel was then heated at 120 °C for 1 h under H2 pressure (15bar). After completion of the reaction, the catalyst was separated by using centrifuge and theobtained clear product mixture was analyzed by GC-MS. The reaction gave 100percent conversion of aniline with 100percent yield of piperidine-3-carboxylic acid.The [(2-chloroethoxy)-methylene]bis[4-chlorobenzene] as prepared in PREPARATION II above (11.02 g), ethyl 3-piperidinecarboxylate (5.49 g), KI (0.3 g), and K

4. Safety and Handling

4.1 Hazard Codes: Xi

4.1 Risk Statements: R36/37/38

4.1 Safety Statements: S26;S37/39

4.1 Hazard Class: IRRITANT

4.1 Hazard Declaration: H315-H319-H335

4.1 RIDADR: NONH for all modes of transport

4.1 Caution Statement: P261-P305 + P351 + P338

4.1 WGK Germany: 3

4.1 RTECS: TM6125380

4.1 Safety: Hazard Codes?Xi
Risk Statements 36/37/38?
R36/37/38:Irritating to eyes, respiratory system and skin.
Safety Statements 26-36-37/39?
S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.?
S36:Wear suitable protective clothing.?
S37/39:Wear suitable gloves and eye/face protection.

4.2 Specification: ?Nipecotic acid,its cas register number is 498-95-3. It also can be called?(3R)-(-)-piperidin-3-ylcarboxylic acid;(+/-)-3-piperidine carboxylic acid ; 3-Piperidinecarboxylic acid ; L-nipecotic acid ; Dl-nipecotic acid ; Dl-3-piperidinecarboxylic acid ; (-)-D-nipecotic acid and so on.
?

5. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

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)	H315 Causes skin irritation H319 Causes serious eye irritation H335 May cause respiratory irritation
Precautionary statement(s)
Prevention	P264 Wash ... thoroughly after handling. P280 Wear protective gloves/protective clothing/eye protection/face protection. P261 Avoid breathing dust/fume/gas/mist/vapours/spray. P271 Use only outdoors or in a well-ventilated area.
Response	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+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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6. Synthesis Route

498-95-3Total: 13 Synthesis Route

59-67-6 657 Suppliers

498-95-3 224 Suppliers

Literatures:
Piras, Leonarda; Genesio, Eva; Ghiron, Chiara; Taddei, Maurizio Synlett, 2008 , # 8 p. 1125 - 1128
Yield: ~97%

89-00-9 298 Suppliers

498-95-3 224 Suppliers

Literatures:
Besthorn Chemische Berichte, 1895 , vol. 28, p. 3153
Yield: null

4138-26-5 67 Suppliers

88495-55-0

498-95-3 224 Suppliers

Literatures:
KANEKA CORPORATION Patent: US2010/105917 A1, 2010 ; Location in patent: Page/Page column 15 ;
Yield: null

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7. Precursor and Product

precursor:

64-17-5

71962-74-8

64-18-6

584-08-7

141943-03-5

4138-26-5

7732-18-5

89-00-9

636-79-3

59-67-6

50585-89-2

123-51-3

119228-39-6

498-96-4

64-19-7

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product :

174543-74-9

62581-21-9

2637-75-4

2637-76-5

321970-54-1

4842-86-8

189442-78-2

5657-70-5

35090-94-9

19999-64-5

88466-74-4

163438-09-3

689758-90-5

216502-94-2

89895-55-6

50585-89-2

502639-39-6

13850-76-5

937724-76-0

174543-82-9

118156-93-7

78190-11-1

937724-78-2

174543-78-3

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8. Other Information

8.0 Usage: GABA reuptake inhibitor

8.1 Storage Conditions: To 0.25 g methyl nicotinate in 40 ml of H20, HRO/Na-β catalyst (50 mg) was added in areactor vessel. The reactor vessel was then heated at 120 °C for 1 h under H2 pressure (15bar). After completion of the reaction, the catalyst was separated by using centrifuge and theobtained clear product mixture was analyzed by GC-MS. The reaction gave 100percent conversion of aniline with 100percent yield of piperidine-3-carboxylic acid.The [(2-chloroethoxy)-methylene]bis[4-chlorobenzene] as prepared in PREPARATION II above (11.02 g), ethyl 3-piperidinecarboxylate (5.49 g), KI (0.3 g), and K

8.2 Collision Cross Section: 124.6 ?2 [M+H]+ [CCS Type: TW, Method: calibrated with polyalanine and drug standards]

8.3 Mesh Entry Terms: (RS)-nipecotic acid

9. Computational chemical data

Molecular Weight: 129.15704g/mol
Molecular Formula: C₆H₁₁NO₂
Compound Is Canonicalized: True
XLogP3-AA: null
Exact Mass: 129.078978594
Monoisotopic Mass: 129.078978594
Complexity: 114
Rotatable Bond Count: 1
Hydrogen Bond Donor Count: 2
Hydrogen Bond Acceptor Count: 3
Topological Polar Surface Area: 49.3
Heavy Atom Count: 9
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: AAADccBiMAAAAAAAAAAAAAAAAAAAAAAAAAAsAAAAAAAAAAAAAAAAHgAQCAAADQDBgAQACALAAgAIAACQCAAAAAAAAAAAAIEIAAAAABoAgAAEQAAGEACAAACYEQIMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

10. Question & Answer

How is Nipecotic Acid Synthesized? Jul 03 2023
Introduction Nipecotic acid, a non-protein β-amino acid with a rigid piperidine ring, has shown promising inhibitory activity against the neurotransmitter γ-aminobutyric acid (GABA) transporter prot..

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