4-oxopiperidine-1-carbaldehyde

• ChemBase ID: 243042
• Molecular Formular: C6H9NO2
• Molecular Mass: 127.14116
• Monoisotopic Mass: 127.06332853
• SMILES: N1(C=O)CCC(=O)CC1
• Canonical SMILES: O=CN1CCC(=O)CC1
• InChI: InChI=1S/C6H9NO2/c8-5-7-3-1-6(9)2-4-7/h5H,1-4H2
• InChIKey: NMDUFFZOCLWSIP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-oxopiperidine-1-carbaldehyde
• IUPAC Traditional name: 4-oxopiperidine-1-carbaldehyde
• Synonyms: 4-oxopiperidine-1-carbaldehyde

Database IDs

• MDL Number: MFCD18810967
• PubChem SID: 164298952
• PubChem CID: 18913725

CALCULATED PROPERTIES

• Acid pKa: 18.683535
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.6486722
• LogD (pH = 7.4): -0.64867157
• Log P: -0.64867157
• Molar Refractivity: 32.2442 cm^3
• Polarizability: 12.384712 Å^3
• Polar Surface Area: 37.38 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.101

Product Information

• Purity: 95%