Nipecotic Acid

HCID 4498CAS 498-95-3

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Basic information

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

Names & synonyms

nipecotic acidPiperidine-3-carboxylic acid498-95-33-Piperidinecarboxylic acid1U1QTN40SYCHEBI:116931DTXSID00870568RefChem:854194DTXCID10818279207-873-9(+/-)-Nipecotic acidh-dl-nip-oh

Show more names

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 properties

XLogP: -2.9
Topological polar surface area: 49.3 Å²
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 Å² [M+H]+ [CCS Type: TW; Method: calibrated with polyalanine and drug standards]

Safety & regulation

GHS classification

GHS Classification · 4 items

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.