4-(piperidin-1-yl)benzaldehyde

• ChemBase ID: 11375
• Molecular Formular: C12H15NO
• Molecular Mass: 189.2536
• Monoisotopic Mass: 189.11536411
• SMILES: N1(c2ccc(C=O)cc2)CCCCC1
• Canonical SMILES: O=Cc1ccc(cc1)N1CCCCC1
• InChI: InChI=1S/C12H15NO/c14-10-11-4-6-12(7-5-11)13-8-2-1-3-9-13/h4-7,10H,1-3,8-9H2
• InChIKey: ILJVPSVCFVQUAD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(piperidin-1-yl)benzaldehyde
• IUPAC Traditional name: 4-(piperidin-1-yl)benzaldehyde
• Synonyms: 4-Piperidinobenzenecarbaldehyde; 4-piperidinobenzaldehyde; 1-(4-Formylphenyl)piperidine; 4-(1-Piperidinyl)benzaldehyde; 4-Piperidin-1-ylbenzaldehyde 95%; 4-(piperidin-1-yl)benzaldehyde; 4-piperidin-1-ylbenzaldehyde; 4-Piperidin-1-yl-benzaldehyde; 1-(4-甲酰苯基)哌啶; 4-哌啶-1-基-苯甲醛

Database IDs

• CAS Number: 10338-57-5
• MDL Number: MFCD00778395
• PubChem SID: 24884867; 160974682
• PubChem CID: 291354

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.6289783
• LogD (pH = 7.4): 2.6439638
• Log P: 2.6441581
• Molar Refractivity: 59.2126 cm^3
• Polarizability: 21.843779 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 45 - 47 °C; 55 - 57°C; 61-64 °C
• Hydrophobicity(logP): 3.207

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36/39
• TSCA Listed: false
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338

Product Information

• Purity: >95%; 95%; 95+%; 97%
• Empirical Formula (Hill Notation): C12H15NO

DETAILS

Sigma Aldrich - 678953

Packaging
5 g in glass bottle
Application
Reactant for synthesis of:
• Anti-inflammatory agents1
• Piperidine incorporated α-aminophosphonates for antibacterial agents2
• 5-Hydroxyaurone derivatives as growth inhibitors against HUVEC and some cancer cell lines3
• NR2B selective NMDA receptor antagonists4
• Fulleropyrrolidines5
• Fluorophores for monitoring polymerization processes6