2-(2,5-dimethoxyphenyl)pyrrolidine

• ChemBase ID: 19077
• Molecular Formular: C12H17NO2
• Molecular Mass: 207.26888
• Monoisotopic Mass: 207.12592879
• SMILES: c1(c(ccc(c1)OC)OC)C1NCCC1
• Canonical SMILES: COc1ccc(c(c1)C1CCCN1)OC
• InChI: InChI=1S/C12H17NO2/c1-14-9-5-6-12(15-2)10(8-9)11-4-3-7-13-11/h5-6,8,11,13H,3-4,7H2,1-2H3
• InChIKey: FTALIAQQGBEXRF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,5-dimethoxyphenyl)pyrrolidine
• IUPAC Traditional name: 2-(2,5-dimethoxyphenyl)pyrrolidine
• Synonyms: 2-(2,5-dimethoxyphenyl)pyrrolidine; 2-(2,5-Dimethoxy-phenyl)-pyrrolidine

Database IDs

• CAS Number: 91564-44-2
• MDL Number: MFCD02663511
• PubChem SID: 160982384
• PubChem CID: 3489372

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.5294831
• LogD (pH = 7.4): -0.72747695
• Log P: 1.6818167
• Molar Refractivity: 59.4436 cm^3
• Polarizability: 23.521387 Å^3
• Polar Surface Area: 30.49 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 16 - 18°C
• Hydrophobicity(logP): 1.942

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%