1-benzylpyrrolidine-3-carboxylic Acid

HCID 4617348CAS 5731-18-0

Teilstruktursuche Ähnliche Strukturen suchen

Grundinformationen

Standard-SMILES: O=C(O)C1CCN(Cc2ccccc2)C1
InChIKey: RLRDUQNUBMAYDS-UHFFFAOYSA-N
Summenformel: C12H15NO2
Durchschnittliche Molmasse: 205,25 g/mol
Monoisotopische Masse: 205,11027872

Namen und Bezeichner

Bevorzugter Name: 1-benzylpyrrolidine-3-carboxylic Acid
IUPAC: 1-benzylpyrrolidine-3-carboxylic acid
Englischer Name: N-Benzyl-3-pyrrolidinecarboxylic acid
Summenformel: C12H15NO2
Molmasse: 205.25

Namen und Synonyme

5731-18-01-benzylpyrrolidine-3-carboxylic AcidDTXSID80404946RefChem:228185DTXCID00355800676-001-01-Benzyl-pyrrolidine-3-carboxylic acidN-Benzyl-3-pyrrolidinecarboxylic acidMFCD037909801-Benzyl-DL-beta-proline3-PYRROLIDINECARBOXYLIC ACID, 1-(PHENYLMETHYL)-(S)-1-Benzylpyrrolidine-3-carboxylic acid

Weitere Namen anzeigen

1-BENZYL-DL-SS-PROLINE1-Benzyl-DL-Alpha-Proline1-BOC-3-PYRROLIDINE CARBOXYLIC ACID

SCHEMBL250506RLRDUQNUBMAYDS-UHFFFAOYSA-NCS-D07491-benzylpyrrolidine-3-carboxylicAcidSBB053377N-benzylpyrrolidine 3-carboxylic acidN-benzylpyrrolidine-3-carboxylic acidAKOS005067521

Datenbank-Bezeichner

CAS: 5731-18-0
PubChem CID: 4617348
DTXSID: DTXSID80404946
EC Number: 676-001-0

Eigenschaften

Berechnete Struktureigenschaften

XLogP: -0,9
Polarare Oberfläche (TPSA): 40,5 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 3
Frei drehbare Bindungen: 3
Schwere Atome: 15
Formalladung: 0
Komplexität: 224

Physikochemische Eigenschaften

Schmelzpunkt: 106 · 106-108 °C(Solv: methanol (67-56-1); acetone (67-64-1))
Siedepunkt: 343.1 · 343.1±35.0 °C(Predicted)
Dichte: 1.205 · 1.205±0.06 g/cm3(Predicted)
storage temp.: Sealed in dry,Room Temperature
pka: 3.83 · 3.83±0.20(Predicted)
CAS Datenbank: 5731 · 5731-18-0(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

Warning

H302 (66.7%): Harmful if swallowed [Warning Acute toxicity, oral]；H315 (33.3%): Causes skin irritation [Warning Skin corrosion/irritation]；H317 (66.7%): May cause an allergic skin reaction [Warning Sensitization, Skin]；H319 (33.3%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (33.3%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

P261, P264, P264+P265, P270, P271, P272, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P333+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 3 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.