piperidin-1-ium acetate

• ChemBase ID: 69344
• Molecular Formular: C7H15NO2
• Molecular Mass: 145.1995
• Monoisotopic Mass: 145.11027873
• SMILES: [NH2+]1CCCCC1.C(=O)(C)[O-]
• Canonical SMILES: C1CCC[NH2+]C1.[O-]C(=O)C
• InChI: InChI=1S/C5H11N.C2H4O2/c1-2-4-6-5-3-1;1-2(3)4/h6H,1-5H2;1H3,(H,3,4)
• InChIKey: RAIYODFGMLZUDF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: piperidin-1-ium acetate
• IUPAC Traditional name: piperidinium acetate
• Synonyms: Piperidin-1-ium acetate; Piperidinium acetate

Database IDs

• CAS Number: 4540-33-4
• MDL Number: MFCD06797161
• PubChem SID: 162035070
• PubChem CID: 3014295

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 1
• LogD (pH = 5.5): -2.5751903
• LogD (pH = 7.4): -2.1490471
• Log P: 0.65748763
• Molar Refractivity: 38.2503 cm^3
• Polarizability: 10.679824 Å^3
• Polar Surface Area: 16.61 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%