piperidin-1-ium acetate hydrate

• ChemBase ID: 291711
• Molecular Formular: C7H17NO3
• Molecular Mass: 163.21478
• Monoisotopic Mass: 163.12084341
• SMILES: CC(=O)[O-].O.[NH2+]1CCCCC1
• Canonical SMILES: C1CCC[NH2+]C1.[O-]C(=O)C.O
• InChI: InChI=1S/C5H11N.C2H4O2.H2O/c1-2-4-6-5-3-1;1-2(3)4;/h6H,1-5H2;1H3,(H,3,4);1H2
• InChIKey: VZSPEVVSCUBVMC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09475812
• PubChem SID: 180677242
• PubChem CID: 70700269

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

Product Information

• Purity: 95+%