methyl 2-hydroxy-2-(piperidin-4-yl)acetate hydrochloride

• ChemBase ID: 238285
• Molecular Formular: C8H16ClNO3
• Molecular Mass: 209.67054
• Monoisotopic Mass: 209.08187106
• SMILES: C(=O)(C(C1CCNCC1)O)OC.Cl
• Canonical SMILES: COC(=O)C(C1CCNCC1)O.Cl
• InChI: InChI=1S/C8H15NO3.ClH/c1-12-8(11)7(10)6-2-4-9-5-3-6;/h6-7,9-10H,2-5H2,1H3;1H
• InChIKey: PWPBOVPXRJZHTF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-hydroxy-2-(piperidin-4-yl)acetate hydrochloride
• IUPAC Traditional name: methyl 2-hydroxy-2-(piperidin-4-yl)acetate hydrochloride
• Synonyms: methyl 2-hydroxy-2-(piperidin-4-yl)acetate hydrochloride

Database IDs

• MDL Number: MFCD22565847
• PubChem SID: 164294195
• PubChem CID: 71756134

CALCULATED PROPERTIES

• Acid pKa: 12.471635
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -3.799404
• LogD (pH = 7.4): -3.127832
• Log P: -0.57838446
• Molar Refractivity: 43.8347 cm^3
• Polarizability: 17.686373 Å^3
• Polar Surface Area: 58.56 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 141 - 143°C
• Hydrophobicity(logP): -0.496

Product Information

• Purity: 95%