DL-Piperidin-2-carbonsure

Pipecolic Acid

HCID 849CAS 3105-95-1

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Grundinformationen

Standard-SMILES: O=C(O)C1CCCCN1
InChIKey: HXEACLLIILLPRG-UHFFFAOYSA-N
Summenformel: C6H11NO2
Durchschnittliche Molmasse: 129,16 g/mol
Monoisotopische Masse: 129,07897859

Überblick

Pipecolic acid is a piperidinemonocarboxylic acid in which the carboxy group is located at position C-2. It is a conjugate acid of a pipecolate.

Namen und Bezeichner

Bevorzugter Name: Pipecolic Acid
IUPAC: piperidine-2-carboxylic acid
Lokaler Name: DL-Piperidin-2-carbonsure
Englischer Name: DL-Pipecolinic acid
Summenformel: C6H11NO2
Molmasse: 129.16

Namen und Synonyme

piperidine-2-carboxylic acidPipecolic acid535-75-1Pipecolinic acid2-PIPERIDINECARBOXYLIC ACIDDL-Pipecolic acidDihydrobaikianePiperolinic acidH254GW7PVVNSC-17125CHEBI:17964DTXSID40862144

Weitere Namen anzeigen

H-DL-Pip-OHH-DL-HOPRO-OHCAS:4043-87-2DL-HOMOPROLINEH-DL-PIC(2)-OHDL-Pipecolinic

piperidin-1-ium-2-carboxylateRefChem:863379DTXCID70810951208-616-3223-737-1DL-Pipecolinic acid4043-87-2pipecolate

Datenbank-Bezeichner

CAS: 3105-95-1、4043-87-2、535-75-1
PubChem CID: 849
DTXSID: DTXSID40862144
ChEMBL: CHEMBL308408
ChEBI: CHEBI:17964
UNII: H254GW7PVV
EC Number: 208-616-3、223-737-1
Nikkaji: J1.592J

Eigenschaften

Berechnete Struktureigenschaften

XLogP: -2,3
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

LogP-2.31

Solubility314 mg/mL

Melting Point264 °C

Physical DescriptionSolid

Collision Cross Section · 2 Einträge

128 Å² [M+H]+ [CCS Type: DT; Method: single field calibrated with ESI Low Concentration Tuning Mix (Agilent)]

129.3 Å² [M-H]-

Physikochemische Eigenschaften

Schmelzpunkt: 282 °C · 282 °C (dec.)(lit.)
Siedepunkt: 239.22 °C · 239.22°C (rough estimate)
Dichte: 1.1426 · 1.1426 (rough estimate)
Brechungsindex: 1.43 · 1.4300 (estimate)
storage temp.: Store at RT.
Löslichkeit: Methanol (Slightly), Water (Slightly)
Aggregatzustand: Solid
Farbe: White to Off-White
InChI: InChI=1S/C6H11NO2/c8-6(9)5-3-1-2-4-7-5/h5,7H,1-4H2,(H,8,9)
InChIKey: HXEACLLIILLPRG-UHFFFAOYSA-N
SMILES: C1(C(=O)O)NCCCC1
CAS Datenbank: 4043 · 4043-87-2(CAS DataBase Reference)
NIST chemische Informationen: Pipecolic acid(4043-87-2)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 6 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.

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]