methyl 2-(piperidin-4-ylmethyl)furan-3-carboxylate hydrochloride

• ChemBase ID: 265775
• Molecular Formular: C12H18ClNO3
• Molecular Mass: 259.72922
• Monoisotopic Mass: 259.09752112
• SMILES: c1(c(occ1)CC1CCNCC1)C(=O)OC.Cl
• Canonical SMILES: COC(=O)c1ccoc1CC1CCNCC1.Cl
• InChI: InChI=1S/C12H17NO3.ClH/c1-15-12(14)10-4-7-16-11(10)8-9-2-5-13-6-3-9;/h4,7,9,13H,2-3,5-6,8H2,1H3;1H
• InChIKey: YNGZQYKUYQZUST-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-(piperidin-4-ylmethyl)furan-3-carboxylate hydrochloride
• IUPAC Traditional name: methyl 2-(piperidin-4-ylmethyl)furan-3-carboxylate hydrochloride
• Synonyms: methyl 2-(piperidin-4-ylmethyl)furan-3-carboxylate hydrochloride

Database IDs

• MDL Number: MFCD09878305
• PubChem SID: 164321685
• PubChem CID: 24235493

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.8008683
• LogD (pH = 7.4): -1.3438939
• Log P: 1.4306955
• Molar Refractivity: 60.6502 cm^3
• Polarizability: 23.407085 Å^3
• Polar Surface Area: 51.47 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 139 - 141°C
• Hydrophobicity(logP): 2.017

Product Information

• Purity: 95%