2-(3,4,5-trimethoxyphenyl)pyrrolidine

• ChemBase ID: 73601
• Molecular Formular: C13H19NO3
• Molecular Mass: 237.29486
• Monoisotopic Mass: 237.13649347
• SMILES: N1C(c2cc(c(c(c2)OC)OC)OC)CCC1
• Canonical SMILES: COc1cc(cc(c1OC)OC)C1CCCN1
• InChI: InChI=1S/C13H19NO3/c1-15-11-7-9(10-5-4-6-14-10)8-12(16-2)13(11)17-3/h7-8,10,14H,4-6H2,1-3H3
• InChIKey: QLDDZYNMMJOGJY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3,4,5-trimethoxyphenyl)pyrrolidine
• IUPAC Traditional name: 2-(3,4,5-trimethoxyphenyl)pyrrolidine
• Synonyms: 1-(Pyrrolidin-2-yl)-3,4,5-trimethoxybenzene; 2-(3,4,5-Trimethoxyphenyl)pyrrolidine

Database IDs

• CAS Number: 383127-12-6
• MDL Number: MFCD02663409
• PubChem SID: 162038520
• PubChem CID: 2771775

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.7054482
• LogD (pH = 7.4): -1.1989791
• Log P: 1.5241454
• Molar Refractivity: 65.9068 cm^3
• Polarizability: 26.04314 Å^3
• Polar Surface Area: 39.72 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.234

Safety Information

• Storage Warning: Corrosive

Product Information

• Purity: 95%