methyl 2-(4-hydroxypiperidin-1-yl)acetate

• ChemBase ID: 270428
• Molecular Formular: C8H15NO3
• Molecular Mass: 173.2096
• Monoisotopic Mass: 173.10519335
• SMILES: N1(CC(=O)OC)CCC(CC1)O
• Canonical SMILES: COC(=O)CN1CCC(CC1)O
• InChI: InChI=1S/C8H15NO3/c1-12-8(11)6-9-4-2-7(10)3-5-9/h7,10H,2-6H2,1H3
• InChIKey: ZJIUZTYMERLYKU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-(4-hydroxypiperidin-1-yl)acetate
• IUPAC Traditional name: methyl 2-(4-hydroxypiperidin-1-yl)acetate
• Synonyms: methyl 2-(4-hydroxypiperidin-1-yl)acetate

Database IDs

• MDL Number: MFCD11176426
• PubChem SID: 164326338
• PubChem CID: 28837753

CALCULATED PROPERTIES

• Acid pKa: 15.179246
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.9422891
• LogD (pH = 7.4): -0.9237651
• Log P: -0.8678936
• Molar Refractivity: 44.5661 cm^3
• Polarizability: 17.686373 Å^3
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.579

Product Information

• Purity: 95%