2-methoxy-3-(prop-2-en-1-yl)-6-(pyrrolidin-1-yl)pyridine

• ChemBase ID: 51636
• Molecular Formular: C13H18N2O
• Molecular Mass: 218.29482
• Monoisotopic Mass: 218.14191321
• SMILES: c1(c(nc(cc1)N1CCCC1)OC)CC=C
• Canonical SMILES: C=CCc1ccc(nc1OC)N1CCCC1
• InChI: InChI=1S/C13H18N2O/c1-3-6-11-7-8-12(14-13(11)16-2)15-9-4-5-10-15/h3,7-8H,1,4-6,9-10H2,2H3
• InChIKey: ADTKQGRMXYLSLK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methoxy-3-(prop-2-en-1-yl)-6-(pyrrolidin-1-yl)pyridine
• IUPAC Traditional name: 2-methoxy-3-(prop-2-en-1-yl)-6-(pyrrolidin-1-yl)pyridine
• Synonyms: 3-Allyl-2-methoxy-6-(pyrrolidin-1-yl)pyridine; 3-Allyl-2-methoxy-6-(pyrrolidin-1-yl)pyridine

Database IDs

• CAS Number: 1228666-15-6
• MDL Number: MFCD15530307
• PubChem SID: 162056399
• PubChem CID: 46318170

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.3789945
• LogD (pH = 7.4): 3.3989685
• Log P: 3.3992293
• Molar Refractivity: 67.2482 cm^3
• Polarizability: 25.010456 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): C13H18N2O

DETAILS

Sigma Aldrich - ADE000825

Other Notes
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