5-(4-hydroxypiperidin-1-yl)furan-2-carbaldehyde

• ChemBase ID: 236698
• Molecular Formular: C10H13NO3
• Molecular Mass: 195.21512
• Monoisotopic Mass: 195.08954328
• SMILES: c1(N2CCC(CC2)O)oc(cc1)C=O
• Canonical SMILES: O=Cc1ccc(o1)N1CCC(CC1)O
• InChI: InChI=1S/C10H13NO3/c12-7-9-1-2-10(14-9)11-5-3-8(13)4-6-11/h1-2,7-8,13H,3-6H2
• InChIKey: QICDRDTZJLPZGN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(4-hydroxypiperidin-1-yl)furan-2-carbaldehyde
• IUPAC Traditional name: 5-(4-hydroxypiperidin-1-yl)furan-2-carbaldehyde
• Synonyms: 5-(4-hydroxypiperidin-1-yl)furan-2-carbaldehyde

Database IDs

• MDL Number: MFCD16685988
• PubChem SID: 164292608
• PubChem CID: 62126294

CALCULATED PROPERTIES

• Acid pKa: 15.177669
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.26138926
• LogD (pH = 7.4): 0.26138926
• Log P: 0.26138926
• Molar Refractivity: 52.4391 cm^3
• Polarizability: 19.38274 Å^3
• Polar Surface Area: 53.68 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 103 - 105°C
• Hydrophobicity(logP): -0.224

Product Information

• Purity: 95%