sodium 2-[4-(hydroxymethyl)piperidin-1-yl]acetate

• ChemBase ID: 263097
• Molecular Formular: C8H14NNaO3
• Molecular Mass: 195.19143
• Monoisotopic Mass: 195.08713759
• SMILES: N1(CC(=O)[O-])CCC(CC1)CO.[Na+]
• Canonical SMILES: OCC1CCN(CC1)CC(=O)[O-].[Na+]
• InChI: InChI=1S/C8H15NO3.Na/c10-6-7-1-3-9(4-2-7)5-8(11)12;/h7,10H,1-6H2,(H,11,12);/q;+1/p-1
• InChIKey: MDVFNVIWBOOWAQ-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD13195969
• PubChem SID: 164319007
• PubChem CID: 45792241

CALCULATED PROPERTIES

• Acid pKa: 1.7395263
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.2826395
• LogD (pH = 7.4): -3.2847648
• Log P: -3.2826571
• Molar Refractivity: 55.4521 cm^3
• Polarizability: 17.330122 Å^3
• Polar Surface Area: 63.6 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 229 - 231°C
• Hydrophobicity(logP): -3.374

Product Information

• Purity: 95%