3-(1-benzylpyrrolidin-3-yl)-2-methoxy-5-methylpyridine

• ChemBase ID: 51620
• Molecular Formular: C18H22N2O
• Molecular Mass: 282.38008
• Monoisotopic Mass: 282.17321333
• SMILES: c1(cnc(c(c1)C1CN(CC1)Cc1ccccc1)OC)C
• Canonical SMILES: COc1ncc(cc1C1CCN(C1)Cc1ccccc1)C
• InChI: InChI=1S/C18H22N2O/c1-14-10-17(18(21-2)19-11-14)16-8-9-20(13-16)12-15-6-4-3-5-7-15/h3-7,10-11,16H,8-9,12-13H2,1-2H3
• InChIKey: AHBXRADRQXAJOS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1-benzylpyrrolidin-3-yl)-2-methoxy-5-methylpyridine
• IUPAC Traditional name: 3-(1-benzylpyrrolidin-3-yl)-2-methoxy-5-methylpyridine
• Synonyms: 3-(1-Benzylpyrrolidin-3-yl)-2-methoxy-5-methylpyridine; 3-(1-Benzylpyrrolidin-3-yl)-2-methoxy-5-methylpyridine

Database IDs

• CAS Number: 1228666-00-9
• MDL Number: MFCD15530292
• PubChem SID: 162056383
• PubChem CID: 46318156

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.30300507
• LogD (pH = 7.4): 1.8469245
• Log P: 3.551752
• Molar Refractivity: 86.3693 cm^3
• Polarizability: 33.260033 Å^3
• Polar Surface Area: 25.36 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C18H22N2O

DETAILS

Sigma Aldrich - ADE000809

Other Notes
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