2-(4-hydroxypiperidin-1-yl)acetic acid

• ChemBase ID: 60407
• Molecular Formular: C7H13NO3
• Molecular Mass: 159.18302
• Monoisotopic Mass: 159.08954328
• SMILES: N1(CC(=O)O)CCC(CC1)O
• Canonical SMILES: OC1CCN(CC1)CC(=O)O
• InChI: InChI=1S/C7H13NO3/c9-6-1-3-8(4-2-6)5-7(10)11/h6,9H,1-5H2,(H,10,11)
• InChIKey: OMWHXJYPAIQNIX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-hydroxypiperidin-1-yl)acetic acid
• IUPAC Traditional name: (4-hydroxypiperidin-1-yl)acetic acid
• Synonyms: (4-Hydroxypiperidin-1-yl)acetic acid

Database IDs

• CAS Number: 168159-33-9
• MDL Number: MFCD09864319
• PubChem SID: 162026148
• PubChem CID: 11205927

CALCULATED PROPERTIES

• Acid pKa: 1.6338705
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.743021
• LogD (pH = 7.4): -3.7460349
• Log P: -3.743072
• Molar Refractivity: 39.797 cm^3
• Polarizability: 15.618866 Å^3
• Polar Surface Area: 60.77 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false