2,2-dihydroxy-1-[4-(piperidin-1-yl)phenyl]ethan-1-one

• ChemBase ID: 66243
• Molecular Formular: C13H17NO3
• Molecular Mass: 235.27898
• Monoisotopic Mass: 235.12084341
• SMILES: C(=O)(C(O)O)c1ccc(cc1)N1CCCCC1
• Canonical SMILES: OC(C(=O)c1ccc(cc1)N1CCCCC1)O
• InChI: InChI=1S/C13H17NO3/c15-12(13(16)17)10-4-6-11(7-5-10)14-8-2-1-3-9-14/h4-7,13,16-17H,1-3,8-9H2
• InChIKey: VTDOJGMTGWTWRW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2-dihydroxy-1-[4-(piperidin-1-yl)phenyl]ethan-1-one
• IUPAC Traditional name: 2,2-dihydroxy-1-[4-(piperidin-1-yl)phenyl]ethanone
• Synonyms: 4-Piperidinylphenylglyoxal hydrate

Database IDs

• CAS Number: 93290-93-8
• MDL Number: MFCD08705865
• PubChem SID: 162031982
• PubChem CID: 13326877

CALCULATED PROPERTIES

• Acid pKa: 10.611671
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.3772163
• LogD (pH = 7.4): 1.3829719
• Log P: 1.3833156
• Molar Refractivity: 65.932 cm^3
• Polarizability: 24.92577 Å^3
• Polar Surface Area: 60.77 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%