2-(1-acetylpiperidin-4-yl)acetic acid hydrochloride

• ChemBase ID: 62295
• Molecular Formular: C9H16ClNO3
• Molecular Mass: 221.68124
• Monoisotopic Mass: 221.08187106
• SMILES: N1(C(=O)C)CCC(CC(=O)O)CC1.Cl
• Canonical SMILES: OC(=O)CC1CCN(CC1)C(=O)C.Cl
• InChI: InChI=1S/C9H15NO3.ClH/c1-7(11)10-4-2-8(3-5-10)6-9(12)13;/h8H,2-6H2,1H3,(H,12,13);1H
• InChIKey: BKLMXTWAKYJVSJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1-acetylpiperidin-4-yl)acetic acid hydrochloride
• IUPAC Traditional name: (1-acetylpiperidin-4-yl)acetic acid hydrochloride
• Synonyms: (1-Acetyl-piperidin-4-yl)-acetic acid hydrochloride

Database IDs

• MDL Number: MFCD21605894
• PubChem SID: 162028034
• PubChem CID: 71298643

CALCULATED PROPERTIES

• Acid pKa: 4.559979
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.3073345
• LogD (pH = 7.4): -3.0810933
• Log P: -0.32122406
• Molar Refractivity: 47.2163 cm^3
• Polarizability: 18.36294 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false