3-[2-(2-methoxyethoxy)ethoxy]pyrrolidine hydrochloride

• ChemBase ID: 47107
• Molecular Formular: C9H20ClNO3
• Molecular Mass: 225.713
• Monoisotopic Mass: 225.11317119
• SMILES: N1CCC(OCCOCCOC)C1.Cl
• Canonical SMILES: COCCOCCOC1CNCC1.Cl
• InChI: InChI=1S/C9H19NO3.ClH/c1-11-4-5-12-6-7-13-9-2-3-10-8-9;/h9-10H,2-8H2,1H3;1H
• InChIKey: IEJGZTDOJQLHBD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-(2-methoxyethoxy)ethoxy]pyrrolidine hydrochloride
• IUPAC Traditional name: 3-[2-(2-methoxyethoxy)ethoxy]pyrrolidine hydrochloride
• Synonyms: 2-(2-Methoxyethoxy)ethyl 3-pyrrolidinyl ether hydrochloride

Database IDs

• MDL Number: MFCD13560990
• PubChem SID: 162051870
• PubChem CID: 56831006

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.619772
• LogD (pH = 7.4): -3.2387908
• Log P: -0.38560313
• Molar Refractivity: 50.3905 cm^3
• Polarizability: 20.199574 Å^3
• Polar Surface Area: 39.72 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false