phenyl N-[2-(piperidin-1-yl)ethyl]carbamate hydrochloride

• ChemBase ID: 43849
• Molecular Formular: C14H21ClN2O2
• Molecular Mass: 284.78174
• Monoisotopic Mass: 284.1291556
• SMILES: C(=O)(Oc1ccccc1)NCCN1CCCCC1.Cl
• Canonical SMILES: O=C(Oc1ccccc1)NCCN1CCCCC1.Cl
• InChI: InChI=1S/C14H20N2O2.ClH/c17-14(18-13-7-3-1-4-8-13)15-9-12-16-10-5-2-6-11-16;/h1,3-4,7-8H,2,5-6,9-12H2,(H,15,17);1H
• InChIKey: ZLBGIVMWSXAQSZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: phenyl N-[2-(piperidin-1-yl)ethyl]carbamate hydrochloride
• IUPAC Traditional name: phenyl N-[2-(piperidin-1-yl)ethyl]carbamate hydrochloride
• Synonyms: Phenyl N-(2-piperidinoethyl)carbamate hydrochloride

Database IDs

• MDL Number: MFCD09027098
• PubChem SID: 162048612
• PubChem CID: 18526292

CALCULATED PROPERTIES

• Acid pKa: 14.641048
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.31177634
• LogD (pH = 7.4): 1.4622911
• Log P: 2.339648
• Molar Refractivity: 70.9249 cm^3
• Polarizability: 27.73542 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 180 - 182 °C; 180-182°C

Safety Information

• Storage Condition: Store under N2
• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%