2-(piperidin-1-yl)pyridine-3-carbaldehyde

• ChemBase ID: 40692
• Molecular Formular: C11H14N2O
• Molecular Mass: 190.24166
• Monoisotopic Mass: 190.11061308
• SMILES: c1(N2CCCCC2)c(C=O)cccn1
• Canonical SMILES: O=Cc1cccnc1N1CCCCC1
• InChI: InChI=1S/C11H14N2O/c14-9-10-5-4-6-12-11(10)13-7-2-1-3-8-13/h4-6,9H,1-3,7-8H2
• InChIKey: FLDRUPSZWQXUDD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(piperidin-1-yl)pyridine-3-carbaldehyde
• IUPAC Traditional name: 2-(piperidin-1-yl)pyridine-3-carbaldehyde
• Synonyms: 2-Piperidin-1-ylpyridine-3-carboxaldehyde; 2-Piperidin-1-ylnicotinaldehyde; 2-Piperidinonicotinaldehyde

Database IDs

• CAS Number: 34595-22-7
• MDL Number: MFCD05865118
• PubChem SID: 162045455
• PubChem CID: 2794674

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.7916691
• LogD (pH = 7.4): 2.0170693
• Log P: 2.0209432
• Molar Refractivity: 57.3692 cm^3
• Polarizability: 20.942236 Å^3
• Polar Surface Area: 33.2 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: Oil

Safety Information

• Storage Warning: Harmful/Irritant/Store under Argon; IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 98%