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

• ChemBase ID: 35401
• Molecular Formular: C9H15NO3
• Molecular Mass: 185.2203
• Monoisotopic Mass: 185.10519335
• SMILES: N1(C(=O)C)CCC(CC(=O)O)CC1
• Canonical SMILES: OC(=O)CC1CCN(CC1)C(=O)C
• InChI: InChI=1S/C9H15NO3/c1-7(11)10-4-2-8(3-5-10)6-9(12)13/h8H,2-6H2,1H3,(H,12,13)
• InChIKey: SPNAWRHVQZEFHH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1-acetylpiperidin-4-yl)acetic acid
• IUPAC Traditional name: (1-acetylpiperidin-4-yl)acetic acid
• Synonyms: 1-Acetyl-4-piperidineacetic acid; (1-Acetylpiperidin-4-yl)acetic acid

Database IDs

• CAS Number: 885274-84-0; 78056-60-7
• MDL Number: MFCD12027293
• PubChem SID: 160998708
• PubChem CID: 10442408

CALCULATED PROPERTIES

• Acid pKa: 4.5599747
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.3073341
• 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

Product Information

• Purity: 95+%; 98%