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

• ChemBase ID: 272309
• Molecular Formular: C10H19NO3
• Molecular Mass: 201.26276
• Monoisotopic Mass: 201.13649347
• SMILES: N1(CC(=O)OCC)CCC(CC1)CO
• Canonical SMILES: CCOC(=O)CN1CCC(CC1)CO
• InChI: InChI=1S/C10H19NO3/c1-2-14-10(13)7-11-5-3-9(8-12)4-6-11/h9,12H,2-8H2,1H3
• InChIKey: BZJIKKTUFOFWMA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11133058
• PubChem SID: 164328219
• PubChem CID: 43133214

CALCULATED PROPERTIES

• Acid pKa: 15.467189
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.2820727
• LogD (pH = 7.4): -0.130752
• Log P: -0.050484873
• Molar Refractivity: 54.1327 cm^3
• Polarizability: 21.350595 Å^3
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.569

Product Information

• Purity: 95%