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

• ChemBase ID: 41488
• Molecular Formular: C11H14N2O
• Molecular Mass: 190.24166
• Monoisotopic Mass: 190.11061308
• SMILES: c1(N2CCCCC2)ncc(C=O)cc1
• Canonical SMILES: O=Cc1ccc(nc1)N1CCCCC1
• InChI: InChI=1S/C11H14N2O/c14-9-10-4-5-11(12-8-10)13-6-2-1-3-7-13/h4-5,8-9H,1-3,6-7H2
• InChIKey: RKIMIISNVCLRLA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(piperidin-1-yl)pyridine-3-carbaldehyde
• IUPAC Traditional name: 6-(piperidin-1-yl)pyridine-3-carbaldehyde
• Synonyms: 6-(1-Piperidino)pyridine-3-carboxaldehyde; 6-(1-Piperidinyl)nicotinaldehyde; 6-(1-Piperidinyl)pyridine-3-carboxaldehyde; 6-Piperidinonicotinaldehyde; 6-piperidin-1-ylnicotinaldehyde; 6-(1-哌啶基)吡啶-3-甲醛

Database IDs

• CAS Number: 241816-11-5
• MDL Number: MFCD04117814
• PubChem SID: 162046251
• PubChem CID: 2763980

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.8650249
• LogD (pH = 7.4): 2.0185542
• Log P: 2.0209432
• Molar Refractivity: 57.3692 cm^3
• Polarizability: 20.940601 Å^3
• Polar Surface Area: 33.2 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 37 - 40 °C; 37-40°C; 42-44°C

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: >95%; 97%; 98%