4-[4-(hydroxymethyl)piperidin-1-yl]benzaldehyde

• ChemBase ID: 43870
• Molecular Formular: C13H17NO2
• Molecular Mass: 219.27958
• Monoisotopic Mass: 219.12592879
• SMILES: N1(c2ccc(C=O)cc2)CCC(CC1)CO
• Canonical SMILES: OCC1CCN(CC1)c1ccc(cc1)C=O
• InChI: InChI=1S/C13H17NO2/c15-9-11-1-3-13(4-2-11)14-7-5-12(10-16)6-8-14/h1-4,9,12,16H,5-8,10H2
• InChIKey: FMFVJLCTVMBVMX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[4-(hydroxymethyl)piperidin-1-yl]benzaldehyde
• IUPAC Traditional name: 4-[4-(hydroxymethyl)piperidin-1-yl]benzaldehyde
• Synonyms: 4-[4-(Hydroxymethyl)piperidino]benzenecarbaldehyde; 1-(4-Formylphenyl)-4-(hydroxymethyl)piperidine; 4-[4-(Hydroxymethyl)piperidin-1-yl]benzaldehyde

Database IDs

• CAS Number: 62247-48-7; 683772-13-6
• MDL Number: MFCD08689745
• PubChem SID: 162048633
• PubChem CID: 18526165

CALCULATED PROPERTIES

• Acid pKa: 15.467152
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.5586444
• LogD (pH = 7.4): 1.5722758
• Log P: 1.5724523
• Molar Refractivity: 65.6129 cm^3
• Polarizability: 24.298437 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 135 - 137 °C; 135-137°C

Safety Information

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

Product Information

• Purity: >95%