2-methoxy-6-(pyrrolidin-1-yl)pyridine-3-carbaldehyde

• ChemBase ID: 51631
• Molecular Formular: C11H14N2O2
• Molecular Mass: 206.24106
• Monoisotopic Mass: 206.1055277
• SMILES: c1(c(nc(cc1)N1CCCC1)OC)C=O
• Canonical SMILES: COc1nc(ccc1C=O)N1CCCC1
• InChI: InChI=1S/C11H14N2O2/c1-15-11-9(8-14)4-5-10(12-11)13-6-2-3-7-13/h4-5,8H,2-3,6-7H2,1H3
• InChIKey: DUXXVGOFEXESLC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methoxy-6-(pyrrolidin-1-yl)pyridine-3-carbaldehyde
• IUPAC Traditional name: 2-methoxy-6-(pyrrolidin-1-yl)pyridine-3-carbaldehyde
• Synonyms: 2-Methoxy-6-(pyrrolidin-1-yl)nicotinaldehyde; 2-Methoxy-6-(pyrrolidin-1-yl)nicotinaldehyde

Database IDs

• MDL Number: MFCD15530302
• PubChem SID: 162056394
• PubChem CID: 46318165

CALCULATED PROPERTIES

• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.010467
• LogD (pH = 7.4): 2.0131269
• Log P: 2.013161
• Molar Refractivity: 59.5449 cm^3
• Polarizability: 21.636415 Å^3
• Polar Surface Area: 42.43 Å^2
• Rotatable Bonds: 3

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C11H14N2O2

DETAILS

Sigma Aldrich - ADE000820

Other Notes
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