3-(piperidin-1-yl)benzaldehyde

• ChemBase ID: 101199
• Molecular Formular: C12H15NO
• Molecular Mass: 189.2536
• Monoisotopic Mass: 189.11536411
• SMILES: N1(c2cc(C=O)ccc2)CCCCC1
• Canonical SMILES: O=Cc1cccc(c1)N1CCCCC1
• InChI: InChI=1S/C12H15NO/c14-10-11-5-4-6-12(9-11)13-7-2-1-3-8-13/h4-6,9-10H,1-3,7-8H2
• InChIKey: FXXQUTSXXILOMY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(piperidin-1-yl)benzaldehyde
• IUPAC Traditional name: 3-(piperidin-1-yl)benzaldehyde
• Synonyms: 3-piperidinobenzaldehyde

Database IDs

• CAS Number: 669050-72-0
• MDL Number: MFCD07772815
• PubChem SID: 162086837
• PubChem CID: 7164587

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.6018069
• LogD (pH = 7.4): 2.6435983
• Log P: 2.6441581
• Molar Refractivity: 59.2126 cm^3
• Polarizability: 21.844604 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95%