2-(piperidin-1-yl)benzaldehyde

• ChemBase ID: 17238
• Molecular Formular: C12H15NO
• Molecular Mass: 189.2536
• Monoisotopic Mass: 189.11536411
• SMILES: N1(c2c(C=O)cccc2)CCCCC1
• Canonical SMILES: O=Cc1ccccc1N1CCCCC1
• InChI: InChI=1S/C12H15NO/c14-10-11-6-2-3-7-12(11)13-8-4-1-5-9-13/h2-3,6-7,10H,1,4-5,8-9H2
• InChIKey: SMABIQIPGVQEEX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(piperidin-1-yl)benzaldehyde
• IUPAC Traditional name: 2-(piperidin-1-yl)benzaldehyde
• Synonyms: 2-Piperidinobenzenecarbaldehyde; 1-(2-Formylphenyl)piperidine; 2-(Piperidin-1-yl)benzaldehyde 95%; 2-piperidin-1-ylbenzaldehyde; 2-Piperidin-1-yl-benzaldehyde

Database IDs

• CAS Number: 34595-26-1
• MDL Number: MFCD03419311
• PubChem SID: 160980545
• PubChem CID: 2062157

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.6416945
• LogD (pH = 7.4): 2.6441271
• Log P: 2.6441581
• Molar Refractivity: 59.2126 cm^3
• Polarizability: 21.845596 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: Oil
• Hydrophobicity(logP): 3.207

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%; 95%; 95+%