4-(4-hydroxypiperidin-1-yl)-4-oxobutanoic acid

• ChemBase ID: 261933
• Molecular Formular: C9H15NO4
• Molecular Mass: 201.2197
• Monoisotopic Mass: 201.10010797
• SMILES: N1(C(=O)CCC(=O)O)CCC(CC1)O
• Canonical SMILES: OC1CCN(CC1)C(=O)CCC(=O)O
• InChI: InChI=1S/C9H15NO4/c11-7-3-5-10(6-4-7)8(12)1-2-9(13)14/h7,11H,1-6H2,(H,13,14)
• InChIKey: REGMPDHPYKTLDU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-hydroxypiperidin-1-yl)-4-oxobutanoic acid
• IUPAC Traditional name: 4-(4-hydroxypiperidin-1-yl)-4-oxobutanoic acid
• Synonyms: 4-(4-hydroxypiperidin-1-yl)-4-oxobutanoic acid

Database IDs

• MDL Number: MFCD09730367
• PubChem SID: 164317843
• PubChem CID: 16783651

CALCULATED PROPERTIES

• Acid pKa: 4.3687153
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.6005383
• LogD (pH = 7.4): -4.351937
• Log P: -1.4400139
• Molar Refractivity: 48.8769 cm^3
• Polarizability: 19.044481 Å^3
• Polar Surface Area: 77.84 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 121 - 123°C
• Hydrophobicity(logP): -1.78

Product Information

• Purity: 95%