2-(3,4-dimethoxyphenyl)pyrrolidine

• ChemBase ID: 19076
• Molecular Formular: C12H17NO2
• Molecular Mass: 207.26888
• Monoisotopic Mass: 207.12592879
• SMILES: c1(cc(c(cc1)OC)OC)C1NCCC1
• Canonical SMILES: COc1cc(ccc1OC)C1CCCN1
• InChI: InChI=1S/C12H17NO2/c1-14-11-6-5-9(8-12(11)15-2)10-4-3-7-13-10/h5-6,8,10,13H,3-4,7H2,1-2H3
• InChIKey: QDPNOFVFBQDGHG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3,4-dimethoxyphenyl)pyrrolidine
• IUPAC Traditional name: 2-(3,4-dimethoxyphenyl)pyrrolidine
• Synonyms: 2-(3,4-dimethoxyphenyl)pyrrolidine; 2-(3,4-Dimethoxyphenyl)pyrrolidine hydrochloride; 2-(3,4-Dimethoxy-phenyl)-pyrrolidine

Database IDs

• CAS Number: 367281-00-3
• MDL Number: MFCD02663423; MFCD08751367
• PubChem SID: 160982383
• PubChem CID: 3510885

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.5513562
• LogD (pH = 7.4): -1.1396672
• Log P: 1.6818167
• Molar Refractivity: 59.4436 cm^3
• Polarizability: 23.523605 Å^3
• Polar Surface Area: 30.49 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 55 - 57°C
• Partition Coefficient: 2.03874
• Hydrophobicity(logP): 1.592

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%
• Salt Data: HCl