piperidin-3-yl furan-2-carboxylate hydrochloride

• ChemBase ID: 45615
• Molecular Formular: C10H14ClNO3
• Molecular Mass: 231.67606
• Monoisotopic Mass: 231.06622099
• SMILES: C(=O)(c1occc1)OC1CNCCC1.Cl
• Canonical SMILES: O=C(c1ccco1)OC1CCCNC1.Cl
• InChI: InChI=1S/C10H13NO3.ClH/c12-10(9-4-2-6-13-9)14-8-3-1-5-11-7-8;/h2,4,6,8,11H,1,3,5,7H2;1H
• InChIKey: GKDFQOZIOYYKGK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD13559667
• PubChem SID: 162050378
• PubChem CID: 53409768

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.9887763
• LogD (pH = 7.4): -0.70971555
• Log P: 1.1381305
• Molar Refractivity: 50.4098 cm^3
• Polarizability: 19.816605 Å^3
• Polar Surface Area: 51.47 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false