4-(piperidin-1-ylmethyl)benzaldehyde

• ChemBase ID: 59474
• Molecular Formular: C13H17NO
• Molecular Mass: 203.28018
• Monoisotopic Mass: 203.13101417
• SMILES: N1(Cc2ccc(C=O)cc2)CCCCC1
• Canonical SMILES: O=Cc1ccc(cc1)CN1CCCCC1
• InChI: InChI=1S/C13H17NO/c15-11-13-6-4-12(5-7-13)10-14-8-2-1-3-9-14/h4-7,11H,1-3,8-10H2
• InChIKey: WWBOSCKXPMBVLG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(piperidin-1-ylmethyl)benzaldehyde
• IUPAC Traditional name: 4-(piperidin-1-ylmethyl)benzaldehyde
• Synonyms: 4-(Piperidin-1-ylmethyl)benzaldehyde 95%; 4-(Piperidin-1-ylmethyl)benzaldehyde

Database IDs

• CAS Number: 471929-86-9
• MDL Number: MFCD07772862
• PubChem SID: 162064237
• PubChem CID: 7164649

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.23121716
• LogD (pH = 7.4): 1.5410537
• Log P: 2.4775112
• Molar Refractivity: 63.3267 cm^3
• Polarizability: 24.082071 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

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

Product Information

• Purity: 95%