2-(1-ethylpyrrolidin-2-yl)acetic acid hydrochloride

• ChemBase ID: 241536
• Molecular Formular: C8H16ClNO2
• Molecular Mass: 193.67114
• Monoisotopic Mass: 193.08695644
• SMILES: C(C1N(CCC1)CC)C(=O)O.Cl
• Canonical SMILES: CCN1CCCC1CC(=O)O.Cl
• InChI: InChI=1S/C8H15NO2.ClH/c1-2-9-5-3-4-7(9)6-8(10)11;/h7H,2-6H2,1H3,(H,10,11);1H
• InChIKey: XHSWSRBJAGFBKZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1-ethylpyrrolidin-2-yl)acetic acid hydrochloride
• IUPAC Traditional name: (1-ethylpyrrolidin-2-yl)acetic acid hydrochloride
• Synonyms: 2-(1-ethylpyrrolidin-2-yl)acetic acid hydrochloride

Database IDs

• MDL Number: MFCD22421896
• PubChem SID: 164297446
• PubChem CID: 12778856

CALCULATED PROPERTIES

• Acid pKa: 3.914844
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.0121799
• LogD (pH = 7.4): -2.0034494
• Log P: -2.003392
• Molar Refractivity: 42.7319 cm^3
• Polarizability: 16.785397 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 159 - 161°C
• Hydrophobicity(logP): -1.065

Product Information

• Purity: 95%