2-(2-methylpiperidin-1-yl)-2-phenylacetic acid hydrochloride

• ChemBase ID: 14920
• Molecular Formular: C14H20ClNO2
• Molecular Mass: 269.7671
• Monoisotopic Mass: 269.11825657
• SMILES: C(N1C(CCCC1)C)(c1ccccc1)C(=O)O.Cl
• Canonical SMILES: OC(=O)C(N1CCCCC1C)c1ccccc1.Cl
• InChI: InChI=1S/C14H19NO2.ClH/c1-11-7-5-6-10-15(11)13(14(16)17)12-8-3-2-4-9-12;/h2-4,8-9,11,13H,5-7,10H2,1H3,(H,16,17);1H
• InChIKey: XBGQLTAQHPBTAR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-methylpiperidin-1-yl)-2-phenylacetic acid hydrochloride
• IUPAC Traditional name: (2-methylpiperidin-1-yl)(phenyl)acetic acid hydrochloride
• Synonyms: (2-Methyl-piperidin-1-yl)-phenyl-acetic acid hydrochloride

Database IDs

• MDL Number: MFCD06801086
• PubChem SID: 160978227
• PubChem CID: 16189438

CALCULATED PROPERTIES

• Acid pKa: 1.7558972
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.14092919
• LogD (pH = 7.4): 0.14052737
• Log P: 0.14096078
• Molar Refractivity: 66.9914 cm^3
• Polarizability: 26.36295 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false