4-(4-hydroxypiperidin-1-yl)benzaldehyde

• ChemBase ID: 66274
• Molecular Formular: C12H15NO2
• Molecular Mass: 205.253
• Monoisotopic Mass: 205.11027873
• SMILES: C(=O)c1ccc(cc1)N1CCC(CC1)O
• Canonical SMILES: O=Cc1ccc(cc1)N1CCC(CC1)O
• InChI: InChI=1S/C12H15NO2/c14-9-10-1-3-11(4-2-10)13-7-5-12(15)6-8-13/h1-4,9,12,15H,5-8H2
• InChIKey: XORVVRSWELVXLH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-hydroxypiperidin-1-yl)benzaldehyde
• IUPAC Traditional name: 4-(4-hydroxypiperidin-1-yl)benzaldehyde
• Synonyms: 4-(4-Hydroxypiperidin-1-yl)benzaldehyde

Database IDs

• CAS Number: 79421-44-6
• MDL Number: MFCD05864666
• PubChem SID: 162032013
• PubChem CID: 12717446

CALCULATED PROPERTIES

• Acid pKa: 15.177862
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.1076491
• LogD (pH = 7.4): 1.1117984
• Log P: 1.1118516
• Molar Refractivity: 60.7949 cm^3
• Polarizability: 22.457514 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 98%