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

• ChemBase ID: 78129
• Molecular Formular: C9H15NO3
• Molecular Mass: 185.2203
• Monoisotopic Mass: 185.10519335
• SMILES: N1(CC(=O)O)CCC(C(=O)C)CC1
• Canonical SMILES: OC(=O)CN1CCC(CC1)C(=O)C
• InChI: InChI=1S/C9H15NO3/c1-7(11)8-2-4-10(5-3-8)6-9(12)13/h8H,2-6H2,1H3,(H,12,13)
• InChIKey: NPIMHNCSGPDOGU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-acetylpiperidin-1-yl)acetic acid
• IUPAC Traditional name: (4-acetylpiperidin-1-yl)acetic acid
• Synonyms: 4-Acetyl-1-(carboxymethyl)piperidine; (4-Acetylpiperidin-1-yl)acetic acid; (4-ACETYL-PIPERIDIN-1-YL)-ACETIC ACID

Database IDs

• CAS Number: 885274-84-0
• PubChem SID: 162042950
• PubChem CID: 20802849

CALCULATED PROPERTIES

• Acid pKa: 1.6684012
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.6554525
• LogD (pH = 7.4): -2.66363
• Log P: -2.6554947
• Molar Refractivity: 48.0057 cm^3
• Polarizability: 18.733315 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: >110°C

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 98%