3-[3-(hydroxymethyl)piperidin-1-yl]propanoic acid

• ChemBase ID: 17183
• Molecular Formular: C9H17NO3
• Molecular Mass: 187.23618
• Monoisotopic Mass: 187.12084341
• SMILES: N1(CC(CCC1)CO)CCC(=O)O
• Canonical SMILES: OCC1CCCN(C1)CCC(=O)O
• InChI: InChI=1S/C9H17NO3/c11-7-8-2-1-4-10(6-8)5-3-9(12)13/h8,11H,1-7H2,(H,12,13)
• InChIKey: APRMLBQVNDDKNP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[3-(hydroxymethyl)piperidin-1-yl]propanoic acid
• IUPAC Traditional name: 3-[3-(hydroxymethyl)piperidin-1-yl]propanoic acid
• Synonyms: 3-(3-Hydroxymethyl-piperidin-1-yl)-propionic acid

Database IDs

• MDL Number: MFCD07186418
• PubChem SID: 160980490
• PubChem CID: 3159653

CALCULATED PROPERTIES

• Acid pKa: 3.7611473
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.0107932
• LogD (pH = 7.4): -3.006237
• Log P: -3.0052207
• Molar Refractivity: 49.2156 cm^3
• Polarizability: 19.27312 Å^3
• Polar Surface Area: 60.77 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false