2-[4-(hydroxymethyl)piperidin-1-yl]acetic acid

• ChemBase ID: 265721
• Molecular Formular: C8H15NO3
• Molecular Mass: 173.2096
• Monoisotopic Mass: 173.10519335
• SMILES: N1(CC(=O)O)CCC(CC1)CO
• Canonical SMILES: OCC1CCN(CC1)CC(=O)O
• InChI: InChI=1S/C8H15NO3/c10-6-7-1-3-9(4-2-7)5-8(11)12/h7,10H,1-6H2,(H,11,12)
• InChIKey: MJXKLHUHRNODKL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(hydroxymethyl)piperidin-1-yl]acetic acid
• IUPAC Traditional name: [4-(hydroxymethyl)piperidin-1-yl]acetic acid
• Synonyms: 2-[4-(hydroxymethyl)piperidin-1-yl]acetic acid

Database IDs

• MDL Number: MFCD11133060
• PubChem SID: 164321631
• PubChem CID: 43133217

CALCULATED PROPERTIES

• Acid pKa: 1.7395263
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.2826395
• LogD (pH = 7.4): -3.2847648
• Log P: -3.2826571
• Molar Refractivity: 44.615 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

• Melting Point: 202 - 204°C
• Hydrophobicity(logP): -2.763

Product Information

• Purity: 95%