5-fluoro-2-[4-(hydroxymethyl)piperidin-1-yl]benzaldehyde hydrochloride

• ChemBase ID: 276644
• Molecular Formular: C13H17ClFNO2
• Molecular Mass: 273.7309832
• Monoisotopic Mass: 273.09318469
• SMILES: N1(c2c(cc(cc2)F)C=O)CCC(CC1)CO.Cl
• Canonical SMILES: OCC1CCN(CC1)c1ccc(cc1C=O)F.Cl
• InChI: InChI=1S/C13H16FNO2.ClH/c14-12-1-2-13(11(7-12)9-17)15-5-3-10(8-16)4-6-15;/h1-2,7,9-10,16H,3-6,8H2;1H
• InChIKey: VQALNIXXBLKIDY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-fluoro-2-[4-(hydroxymethyl)piperidin-1-yl]benzaldehyde hydrochloride
• IUPAC Traditional name: 5-fluoro-2-[4-(hydroxymethyl)piperidin-1-yl]benzaldehyde hydrochloride
• Synonyms: 5-fluoro-2-[4-(hydroxymethyl)piperidin-1-yl]benzaldehyde hydrochloride

Database IDs

• MDL Number: MFCD19382255
• PubChem SID: 164332554
• PubChem CID: 53530845

CALCULATED PROPERTIES

• Acid pKa: 15.467152
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.714393
• LogD (pH = 7.4): 1.7151448
• Log P: 1.7151543
• Molar Refractivity: 65.8293 cm^3
• Polarizability: 23.991692 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.459

Product Information

• Purity: 95%