Nipecotic Acid

HCID 4498CAS 498-95-3

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Grundinformationen

Standard-SMILES: O=C(O)C1CCCNC1
InChIKey: XJLSEXAGTJCILF-UHFFFAOYSA-N
Summenformel: C6H11NO2
Durchschnittliche Molmasse: 129,16 g/mol
Monoisotopische Masse: 129,07897859

Überblick

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.

Namen und Bezeichner

Bevorzugter Name: Nipecotic Acid
IUPAC: piperidine-3-carboxylic acid

Namen und Synonyme

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

Weitere Namen anzeigen

60252-41-7MFCD00005992dl-nipecotic acidCHEMBL277498HMS500H10HMS3260I03hexahydronicotinic acidTox21_500041

Datenbank-Bezeichner

CAS: 498-95-3
PubChem CID: 4498
DTXSID: DTXSID00870568
ChEMBL: CHEMBL277498
ChEBI: CHEBI:116931
UNII: 1U1QTN40SY
EC Number: 207-873-9
Nikkaji: J11.815J

Eigenschaften

Berechnete Struktureigenschaften

XLogP: -2,9
Polarare Oberfläche (TPSA): 49,3 Å²
H-Brücken-Donoren: 2
H-Brücken-Akzeptoren: 3
Frei drehbare Bindungen: 1
Schwere Atome: 9
Formalladung: 0
Komplexität: 114

Experimentelle und physikochemische Eigenschaften

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]

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

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.