ammonium 1-(piperidin-1-yl)cyclohexane-1-carboxylate

• ChemBase ID: 30625
• Molecular Formular: C12H24N2O2
• Molecular Mass: 228.33116
• Monoisotopic Mass: 228.18377802
• SMILES: C1(N2CCCCC2)(C(=O)[O-])CCCCC1.[NH4+]
• Canonical SMILES: [O-]C(=O)C1(CCCCC1)N1CCCCC1.[NH4+]
• InChI: InChI=1S/C12H21NO2.H3N/c14-11(15)12(7-3-1-4-8-12)13-9-5-2-6-10-13;/h1-10H2,(H,14,15);1H3
• InChIKey: YHFRZNRBMGDEAT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ammonium 1-(piperidin-1-yl)cyclohexane-1-carboxylate
• IUPAC Traditional name: ammonium 1-(piperidin-1-yl)cyclohexane-1-carboxylate
• Synonyms: 1-Piperidin-1-yl-cyclohexanecarboxylic acid ammonium salt

Database IDs

• MDL Number: MFCD11506712
• PubChem SID: 160993932
• PubChem CID: 17139498

CALCULATED PROPERTIES

• Acid pKa: 1.9577976
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.18497293
• LogD (pH = 7.4): -0.18492398
• Log P: -0.18489352
• Molar Refractivity: 70.1058 cm^3
• Polarizability: 23.301903 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false