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

• ChemBase ID: 17213
• Molecular Formular: C8H16ClNO2
• Molecular Mass: 193.67114
• Monoisotopic Mass: 193.08695644
• SMILES: C(C1N(C)CCCC1)C(=O)O.Cl
• Canonical SMILES: OC(=O)CC1CCCCN1C.Cl
• InChI: InChI=1S/C8H15NO2.ClH/c1-9-5-3-2-4-7(9)6-8(10)11;/h7H,2-6H2,1H3,(H,10,11);1H
• InChIKey: UNQGOLMAWGEVNR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 60979-27-3
• MDL Number: MFCD09759159
• PubChem SID: 160980520
• PubChem CID: 45156844

CALCULATED PROPERTIES

• Acid pKa: 3.9221513
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.9239112
• LogD (pH = 7.4): -1.9157054
• Log P: -1.915237
• Molar Refractivity: 42.5843 cm^3
• Polarizability: 16.785397 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false