2-(4-methoxyphenyl)pyrrolidine

• ChemBase ID: 19334
• Molecular Formular: C11H15NO
• Molecular Mass: 177.2429
• Monoisotopic Mass: 177.11536411
• SMILES: N1C(c2ccc(cc2)OC)CCC1
• Canonical SMILES: COc1ccc(cc1)C1CCCN1
• InChI: InChI=1S/C11H15NO/c1-13-10-6-4-9(5-7-10)11-3-2-8-12-11/h4-7,11-12H,2-3,8H2,1H3
• InChIKey: HCBLZPKEGFYHDN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-methoxyphenyl)pyrrolidine
• IUPAC Traditional name: 2-(4-methoxyphenyl)pyrrolidine
• Synonyms: 2-(4-Methoxy-phenyl)-pyrrolidine; 4-(Pyrrolidin-2-yl)anisole; 2-(4-Methoxyphenyl)pyrrolidine

Database IDs

• CAS Number: 74190-66-2
• MDL Number: MFCD01631836
• PubChem SID: 160982641
• PubChem CID: 3756957

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.3963169
• LogD (pH = 7.4): -1.0712128
• Log P: 1.8394879
• Molar Refractivity: 52.9804 cm^3
• Polarizability: 21.020077 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 181 - 183°C
• Partition Coefficient: 2.296
• Hydrophobicity(logP): 1.853

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%