N-(furan-2-ylmethyl)piperidine-4-carboxamide hydrochloride

• ChemBase ID: 49706
• Molecular Formular: C11H17ClN2O2
• Molecular Mass: 244.71788
• Monoisotopic Mass: 244.09785547
• SMILES: C(=O)(NCc1occc1)C1CCNCC1.Cl
• Canonical SMILES: O=C(C1CCNCC1)NCc1ccco1.Cl
• InChI: InChI=1S/C11H16N2O2.ClH/c14-11(9-3-5-12-6-4-9)13-8-10-2-1-7-15-10;/h1-2,7,9,12H,3-6,8H2,(H,13,14);1H
• InChIKey: GRFHLNLJCUTJPF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(furan-2-ylmethyl)piperidine-4-carboxamide hydrochloride
• IUPAC Traditional name: N-(furan-2-ylmethyl)piperidine-4-carboxamide hydrochloride
• Synonyms: N-(2-Furylmethyl)-4-piperidinecarboxamide hydrochloride; N-(furan-2-ylmethyl)piperidine-4-carboxamide hydrochloride

Database IDs

• MDL Number: MFCD13562626
• PubChem SID: 162054469
• PubChem CID: 47002763

CALCULATED PROPERTIES

• H Donor: 2
• LogD (pH = 5.5): -3.1442852
• LogD (pH = 7.4): -2.5598376
• Log P: 0.08168539
• Molar Refractivity: 56.7977 cm^3
• Polarizability: 22.09628 Å^3
• Polar Surface Area: 54.27 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 13.648421
• H Acceptors: 2

PROPERTIES

Physical Property

• Melting Point: 135 - 137°C
• Hydrophobicity(logP): -0.262

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%