1-(oxan-4-yl)piperidine-4-carboxylic acid hydrochloride

• ChemBase ID: 37138
• Molecular Formular: C11H20ClNO3
• Molecular Mass: 249.7344
• Monoisotopic Mass: 249.11317119
• SMILES: N1(CCC(C(=O)O)CC1)C1CCOCC1.Cl
• Canonical SMILES: OC(=O)C1CCN(CC1)C1CCOCC1.Cl
• InChI: InChI=1S/C11H19NO3.ClH/c13-11(14)9-1-5-12(6-2-9)10-3-7-15-8-4-10;/h9-10H,1-8H2,(H,13,14);1H
• InChIKey: LZCQQZRHVGAMOI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(oxan-4-yl)piperidine-4-carboxylic acid hydrochloride
• IUPAC Traditional name: 1-(oxan-4-yl)piperidine-4-carboxylic acid hydrochloride
• Synonyms: 1-(Tetrahydro-2H-pyran-4-yl)piperidine-4-carboxylic acid hydrochloride

Database IDs

• MDL Number: MFCD12028102
• PubChem SID: 161000445
• PubChem CID: 44120479

CALCULATED PROPERTIES

• Acid pKa: 4.089864
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.5197577
• LogD (pH = 7.4): -2.5068765
• Log P: -2.5067413
• Molar Refractivity: 56.8455 cm^3
• Polarizability: 22.29071 Å^3
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false