3-(4-methoxyphenyl)pyrrolidine

• ChemBase ID: 118445
• Molecular Formular: C11H15NO
• Molecular Mass: 177.2429
• Monoisotopic Mass: 177.11536411
• SMILES: N1CC(c2ccc(cc2)OC)CC1
• Canonical SMILES: COc1ccc(cc1)C1CNCC1
• InChI: InChI=1S/C11H15NO/c1-13-11-4-2-9(3-5-11)10-6-7-12-8-10/h2-5,10,12H,6-8H2,1H3
• InChIKey: UPSZBLIRYUFEOF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-methoxyphenyl)pyrrolidine
• IUPAC Traditional name: 3-(4-methoxyphenyl)pyrrolidine
• Synonyms: 3-(4-methoxyphenyl)pyrrolidine oxalate; 3-(4-methoxyphenyl)pyrrolidine

Database IDs

• CAS Number: 96877-34-8
• MDL Number: MFCD09027609; MFCD04117733
• PubChem SID: 162098612
• PubChem CID: 3869414

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.6854928
• LogD (pH = 7.4): -1.5238734
• Log P: 1.5540246
• Molar Refractivity: 53.2642 cm^3
• Polarizability: 20.942574 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.678
• Hydrophobicity(logP): 1.853

Product Information

• Purity: 95%; 95+%
• Salt Data: (COOH)2