2-(4-hydroxy-1-methylpiperidin-4-yl)acetic acid hydrochloride

• ChemBase ID: 278974
• Molecular Formular: C8H16ClNO3
• Molecular Mass: 209.67054
• Monoisotopic Mass: 209.08187106
• SMILES: C(C1(CCN(CC1)C)O)C(=O)O.Cl
• Canonical SMILES: CN1CCC(CC1)(O)CC(=O)O.Cl
• InChI: InChI=1S/C8H15NO3.ClH/c1-9-4-2-8(12,3-5-9)6-7(10)11;/h12H,2-6H2,1H3,(H,10,11);1H
• InChIKey: HWSAIGGMTQOPFV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-hydroxy-1-methylpiperidin-4-yl)acetic acid hydrochloride
• IUPAC Traditional name: (4-hydroxy-1-methylpiperidin-4-yl)acetic acid hydrochloride
• Synonyms: 2-(4-hydroxy-1-methylpiperidin-4-yl)acetic acid hydrochloride

Database IDs

• MDL Number: MFCD20233562
• PubChem SID: 164334884
• PubChem CID: 54595067

CALCULATED PROPERTIES

• Acid pKa: 4.181296
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.5881
• LogD (pH = 7.4): -3.595824
• Log P: -3.5773137
• Molar Refractivity: 44.386 cm^3
• Polarizability: 17.444298 Å^3
• Polar Surface Area: 60.77 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 167 - 169°C
• Hydrophobicity(logP): -3.169

Product Information

• Purity: 95%