3-(2-methoxyphenyl)pyrrolidine hydrochloride

• ChemBase ID: 277580
• Molecular Formular: C11H16ClNO
• Molecular Mass: 213.70384
• Monoisotopic Mass: 213.09204182
• SMILES: c1(c(OC)cccc1)C1CNCC1.Cl
• Canonical SMILES: COc1ccccc1C1CNCC1.Cl
• InChI: InChI=1S/C11H15NO.ClH/c1-13-11-5-3-2-4-10(11)9-6-7-12-8-9;/h2-5,9,12H,6-8H2,1H3;1H
• InChIKey: KMJQMZFKHUFNIL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-methoxyphenyl)pyrrolidine hydrochloride
• IUPAC Traditional name: 3-(2-methoxyphenyl)pyrrolidine hydrochloride
• Synonyms: 3-(2-methoxyphenyl)pyrrolidine hydrochloride

Database IDs

• MDL Number: MFCD03701258
• PubChem SID: 164333490
• PubChem CID: 23288002

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.6844343
• LogD (pH = 7.4): -1.469444
• Log P: 1.5540246
• Molar Refractivity: 53.2642 cm^3
• Polarizability: 20.944153 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 154 - 156°C
• Hydrophobicity(logP): 1.453

Product Information

• Purity: 95%