2-(piperidin-4-yl)ethyl furan-2-carboxylate hydrochloride

• ChemBase ID: 45620
• Molecular Formular: C12H18ClNO3
• Molecular Mass: 259.72922
• Monoisotopic Mass: 259.09752112
• SMILES: c1(C(=O)OCCC2CCNCC2)occc1.Cl
• Canonical SMILES: O=C(c1ccco1)OCCC1CCNCC1.Cl
• InChI: InChI=1S/C12H17NO3.ClH/c14-12(11-2-1-8-15-11)16-9-5-10-3-6-13-7-4-10;/h1-2,8,10,13H,3-7,9H2;1H
• InChIKey: NHCMGCCYENLSDR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(piperidin-4-yl)ethyl furan-2-carboxylate hydrochloride
• IUPAC Traditional name: 2-(piperidin-4-yl)ethyl furan-2-carboxylate hydrochloride
• Synonyms: 2-(4-Piperidinyl)ethyl 2-furoate hydrochloride

Database IDs

• MDL Number: MFCD13559672
• PubChem SID: 162050383
• PubChem CID: 53408763

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.7236425
• LogD (pH = 7.4): -1.2672524
• Log P: 1.5079433
• Molar Refractivity: 60.1266 cm^3
• Polarizability: 23.483894 Å^3
• Polar Surface Area: 51.47 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false