2-(piperidin-3-yl)ethyl furan-2-carboxylate hydrochloride

• ChemBase ID: 45621
• Molecular Formular: C12H18ClNO3
• Molecular Mass: 259.72922
• Monoisotopic Mass: 259.09752112
• SMILES: c1(C(=O)OCCC2CNCCC2)occc1.Cl
• Canonical SMILES: O=C(c1ccco1)OCCC1CCCNC1.Cl
• InChI: InChI=1S/C12H17NO3.ClH/c14-12(11-4-2-7-15-11)16-8-5-10-3-1-6-13-9-10;/h2,4,7,10,13H,1,3,5-6,8-9H2;1H
• InChIKey: LDQYKTTYNXDQJB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(piperidin-3-yl)ethyl furan-2-carboxylate hydrochloride
• IUPAC Traditional name: 2-(piperidin-3-yl)ethyl furan-2-carboxylate hydrochloride
• Synonyms: 2-(3-Piperidinyl)ethyl 2-furoate hydrochloride

Database IDs

• MDL Number: MFCD13559673
• PubChem SID: 162050384
• PubChem CID: 53408735

CALCULATED PROPERTIES

• Molar Refractivity: 60.0496 cm^3
• Polarizability: 23.483894 Å^3
• Polar Surface Area: 51.47 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.6484251
• LogD (pH = 7.4): -1.2723746
• Log P: 1.585897

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false