2-oxo-2-[4-(piperidin-1-yl)phenyl]acetaldehyde hydrate

• ChemBase ID: 77840
• Molecular Formular: C13H17NO3
• Molecular Mass: 235.27898
• Monoisotopic Mass: 235.12084341
• SMILES: N1(c2ccc(cc2)C(=O)C=O)CCCCC1.O
• Canonical SMILES: O=CC(=O)c1ccc(cc1)N1CCCCC1.O
• InChI: InChI=1S/C13H15NO2.H2O/c15-10-13(16)11-4-6-12(7-5-11)14-8-2-1-3-9-14;/h4-7,10H,1-3,8-9H2;1H2
• InChIKey: SXNPLZQCYQRCGL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-oxo-2-[4-(piperidin-1-yl)phenyl]acetaldehyde hydrate
• IUPAC Traditional name: 2-oxo-2-[4-(piperidin-1-yl)phenyl]acetaldehyde hydrate
• Synonyms: 4-Piperidinylphenylglyoxal hydrate; Oxo[4-(piperidin-1-yl)phenyl]acetaldehyde hydrate; 4-(Piperidin-1-yl)phenylglyoxal hydrate 95%

Database IDs

• CAS Number: 93290-93-8
• MDL Number: MFCD05864639; MFCD08705865
• PubChem SID: 162042691
• PubChem CID: 44118542

CALCULATED PROPERTIES

• Acid pKa: 14.793024
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.573248
• LogD (pH = 7.4): 2.5789015
• Log P: 2.578974
• Molar Refractivity: 63.8877 cm^3
• Polarizability: 23.747116 Å^3
• Polar Surface Area: 37.38 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Irritant

Product Information

• Purity: 95+%; 98%