ethyl pyrrolidine-3-carboxylate hydrochloride

• ChemBase ID: 70453
• Molecular Formular: C7H14ClNO2
• Molecular Mass: 179.64456
• Monoisotopic Mass: 179.07130637
• SMILES: N1CC(CC1)C(=O)OCC.Cl
• Canonical SMILES: CCOC(=O)C1CNCC1.Cl
• InChI: InChI=1S/C7H13NO2.ClH/c1-2-10-7(9)6-3-4-8-5-6;/h6,8H,2-5H2,1H3;1H
• InChIKey: AYYKCALHTPKNOI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl pyrrolidine-3-carboxylate hydrochloride
• IUPAC Traditional name: ethyl pyrrolidine-3-carboxylate hydrochloride
• Synonyms: Ethyl pyrrolidine-3-carboxylate hydrochloride; (±)-Pyrrolidine-3-carboxylic acid ethyl ester hydrochloride; Ethyl (±)-pyrrolidine-3-carboxylate hydrochloride; DL-beta-Proline ethyl ester hydrochloride

Database IDs

• CAS Number: 80028-44-0
• MDL Number: MFCD14585012
• PubChem SID: 162036169
• PubChem CID: 12896003

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -3.130941
• LogD (pH = 7.4): -2.5319204
• Log P: 0.09427298
• Molar Refractivity: 37.838 cm^3
• Polarizability: 15.197755 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 23-26-37-60
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 95+%; 97%; 98%