2-(4-hydroxypiperidin-1-yl)benzaldehyde hydrochloride

• ChemBase ID: 19352
• Molecular Formular: C12H16ClNO2
• Molecular Mass: 241.71394
• Monoisotopic Mass: 241.08695644
• SMILES: C1C(CCN(C1)c1c(cccc1)C=O)O.Cl
• Canonical SMILES: O=Cc1ccccc1N1CCC(CC1)O.Cl
• InChI: InChI=1S/C12H15NO2.ClH/c14-9-10-3-1-2-4-12(10)13-7-5-11(15)6-8-13;/h1-4,9,11,15H,5-8H2;1H
• InChIKey: DSNMGRMABZDEIQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-hydroxypiperidin-1-yl)benzaldehyde hydrochloride
• IUPAC Traditional name: 2-(4-hydroxypiperidin-1-yl)benzaldehyde hydrochloride
• Synonyms: 2-(4-Hydroxypiperidin-1-yl)benzaldehyde hydrochloride; 2-(4-Hydroxy-piperidin-1-yl)-benzaldehyde hydrochloride

Database IDs

• CAS Number: 1185302-49-1
• MDL Number: MFCD05864667
• PubChem SID: 160982659
• PubChem CID: 45036886

CALCULATED PROPERTIES

• Acid pKa: 15.177861
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.1110901
• LogD (pH = 7.4): 1.111842
• Log P: 1.1118516
• Molar Refractivity: 60.7949 cm^3
• Polarizability: 22.45929 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+%; 97%