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

• ChemBase ID: 266958
• Molecular Formular: C9H15NO3
• Molecular Mass: 185.2203
• Monoisotopic Mass: 185.10519335
• SMILES: N1(C(CC(=O)O)CCCC1)C(=O)C
• Canonical SMILES: OC(=O)CC1CCCCN1C(=O)C
• InChI: InChI=1S/C9H15NO3/c1-7(11)10-5-3-2-4-8(10)6-9(12)13/h8H,2-6H2,1H3,(H,12,13)
• InChIKey: FMJUSBGJDLWLGD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1-acetylpiperidin-2-yl)acetic acid
• IUPAC Traditional name: (1-acetylpiperidin-2-yl)acetic acid
• Synonyms: 2-(1-acetylpiperidin-2-yl)acetic acid

Database IDs

• MDL Number: MFCD12784528
• PubChem SID: 164322868
• PubChem CID: 14043894

CALCULATED PROPERTIES

• Acid pKa: 4.541905
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.96011937
• LogD (pH = 7.4): -2.7326052
• Log P: 0.04219305
• Molar Refractivity: 46.8555 cm^3
• Polarizability: 18.36294 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 112 - 114°C
• Hydrophobicity(logP): 0.157

Product Information

• Purity: 95%