2-(piperidin-1-ylmethyl)furan-3-carboxylic acid hydrochloride

• ChemBase ID: 13148
• Molecular Formular: C11H16ClNO3
• Molecular Mass: 245.70264
• Monoisotopic Mass: 245.08187106
• SMILES: c1c(c(oc1)CN1CCCCC1)C(=O)O.Cl
• Canonical SMILES: OC(=O)c1ccoc1CN1CCCCC1.Cl
• InChI: InChI=1S/C11H15NO3.ClH/c13-11(14)9-4-7-15-10(9)8-12-5-2-1-3-6-12;/h4,7H,1-3,5-6,8H2,(H,13,14);1H
• InChIKey: GUNHHVPRFINSEF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(piperidin-1-ylmethyl)furan-3-carboxylic acid hydrochloride
• IUPAC Traditional name: 2-(piperidin-1-ylmethyl)furan-3-carboxylic acid hydrochloride
• Synonyms: 2-Piperidin-1-ylmethyl-furan-3-carboxylic acid hydrochloride

Database IDs

• MDL Number: MFCD01809935
• PubChem SID: 160976455
• PubChem CID: 2921000

CALCULATED PROPERTIES

• Acid pKa: 3.710807
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.2442236
• LogD (pH = 7.4): -1.2583783
• Log P: -1.2408142
• Molar Refractivity: 56.3898 cm^3
• Polarizability: 21.397646 Å^3
• Polar Surface Area: 53.68 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false