Nipecotic Acid
Completing data — refresh the page later to see the latest
Basic information
- CAS
498-95-3- Standard SMILES
O=C(O)C1CCCNC1- InChIKey
XJLSEXAGTJCILF-UHFFFAOYSA-N- Molecular formula
- C6H11NO2
- Average molar mass
- 129.16 g/mol
- Monoisotopic mass
- 129.07897859
Overview
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.
Names & identifiers
- Preferred name
- Nipecotic Acid
- IUPAC
- piperidine-3-carboxylic acid
- English name
- DL-Nipecotic acid
- Molecular formula
- C6H11NO2
- Molecular weight
- 129.16
Names & synonyms
nipecotic acidPiperidine-3-carboxylic acid498-95-33-Piperidinecarboxylic acid1U1QTN40SYCHEBI:116931DTXSID00870568RefChem:854194DTXCID10818279207-873-9(+/-)-Nipecotic acidh-dl-nip-oh
Show more names
H-NIP-OHDL-Nip-OHH-D-NIPC-OHH-DL-NIPC-OHnipecoticaciH-DL-PIC(3)-OH
60252-41-7MFCD00005992dl-nipecotic acidCHEMBL277498HMS500H10HMS3260I03hexahydronicotinic acidTox21_500041
Database identifiers
- CAS
498-95-3- PubChem CID
- 4498
- DTXSID
DTXSID00870568- ChEMBL
CHEMBL277498- ChEBI
CHEBI:116931- UNII
- 1U1QTN40SY
- EC Number
- 207-873-9
- Nikkaji
- J11.815J
Properties
Computed structural propertiesFilling in
- XLogP
- -2.9
- Topological polar surface area
- 49.3 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 1
- Heavy atoms
- 9
- Formal charge
- 0
- Complexity
- 114
Experimental & physicochemical properties
Solubility0.4 [ug/mL] (The mean of the results at pH 7.4)
Collision Cross Section124.6 Ų [M+H]+ [CCS Type: TW; Method: calibrated with polyalanine and drug standards]
Physicochemical properties
- Melting point
- 261 °C · 261 °C (dec.) (lit.)
- Boiling point
- 239.22 °C · 239.22°C (rough estimate)
- Density
- 1.1426 · 1.1426 (rough estimate)
- refractive index
- 1.4587 · 1.4587 (estimate)
- storage temp.
- Keep in dark place,Sealed in dry,Room Temperature
- solubility
- 50 mg/mL, · water: soluble50mg/mL, clear, colorless to faintly yellow
- form
- Solid
- pka
- 1 · pK1:3.35(+1);pK2:10.64(0) (25°C)
- color
- White
- Water Solubility
- Soluble in water
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Warning
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 48 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesSkin Irrit. 2 (100%)
Safety data
- PPE
- dust mask type N95 (US), Eyeshields, Gloves
- wgk
- 3
- rtecs
- TM6125380
- hs_code
- 29339900
- risk_code
- 36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- safety_code
- 26-36-37/39
- hazard_class
- IRRITANT
- Storage Class
- 11 - Combustible Solids
- target organs
- Respiratory system
- Hazard statements
- H315-H319-H335
- Hazard Classifications
- Eye Irrit. 2Skin Irrit. 2STOT SE 3
- Precautionary statements
Chemistry & industry
Applications
Uses(+/-)-Nipecotic Acid (cas# 498-95-3) is a compound useful in organic synthesis.
General DescriptionR()-Nipecotic acid is a potential inhibitor of uptake of γ-aminobutyric acid (GABA) in rat brain slices. Lipophilic derivatives of nipecotic acid are used as drugs for the treatment of epilepsy.
Upstream & downstream products
Upstream raw materials
Downstream products
Additional notes
ChEBI: A piperidinemonocarboxylic acid that is piperidine in which one of the hydrogens at position 3 is substituted by a carboxylic acid group.
Related reactions
88 records
Compound notes
Loading…