2-(2-phenylethyl)pyrrolidine hydrochloride

• ChemBase ID: 260246
• Molecular Formular: C12H18ClN
• Molecular Mass: 211.73102
• Monoisotopic Mass: 211.11277726
• SMILES: N1C(CCc2ccccc2)CCC1.Cl
• Canonical SMILES: C1CNC(C1)CCc1ccccc1.Cl
• InChI: InChI=1S/C12H17N.ClH/c1-2-5-11(6-3-1)8-9-12-7-4-10-13-12;/h1-3,5-6,12-13H,4,7-10H2;1H
• InChIKey: MBPMEPKXRBICLA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12197151
• PubChem SID: 164316156
• PubChem CID: 45791529

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.5103034
• LogD (pH = 7.4): -0.41701218
• Log P: 2.730389
• Molar Refractivity: 55.8732 cm^3
• Polarizability: 22.160294 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 98 - 100°C
• Hydrophobicity(logP): 2.842

Product Information

• Purity: 95%