3-(4-hydroxypiperidin-1-yl)propanoic acid

• ChemBase ID: 262640
• Molecular Formular: C8H15NO3
• Molecular Mass: 173.2096
• Monoisotopic Mass: 173.10519335
• SMILES: N1(CCC(=O)O)CCC(CC1)O
• Canonical SMILES: OC1CCN(CC1)CCC(=O)O
• InChI: InChI=1S/C8H15NO3/c10-7-1-4-9(5-2-7)6-3-8(11)12/h7,10H,1-6H2,(H,11,12)
• InChIKey: RHWGUVMLCLEGGK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-hydroxypiperidin-1-yl)propanoic acid
• IUPAC Traditional name: 3-(4-hydroxypiperidin-1-yl)propanoic acid
• Synonyms: 3-(4-hydroxypiperidin-1-yl)propanoic acid

Database IDs

• MDL Number: MFCD11125355
• PubChem SID: 164318550
• PubChem CID: 29792434

CALCULATED PROPERTIES

• Acid pKa: 3.6823747
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.5105982
• LogD (pH = 7.4): -3.5098302
• Log P: -3.5070124
• Molar Refractivity: 44.4964 cm^3
• Polarizability: 17.444298 Å^3
• Polar Surface Area: 60.77 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -3.243

Product Information

• Purity: 95%