5-ethyl-4-(piperidin-1-ylmethyl)furan-2-carboxylic acid hydrochloride

• ChemBase ID: 30643
• Molecular Formular: C13H20ClNO3
• Molecular Mass: 273.7558
• Monoisotopic Mass: 273.11317119
• SMILES: c1(cc(oc1CC)C(=O)O)CN1CCCCC1.Cl
• Canonical SMILES: CCc1oc(cc1CN1CCCCC1)C(=O)O.Cl
• InChI: InChI=1S/C13H19NO3.ClH/c1-2-11-10(8-12(17-11)13(15)16)9-14-6-4-3-5-7-14;/h8H,2-7,9H2,1H3,(H,15,16);1H
• InChIKey: NNAHDKRZQYLASK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-ethyl-4-(piperidin-1-ylmethyl)furan-2-carboxylic acid hydrochloride
• IUPAC Traditional name: 5-ethyl-4-(piperidin-1-ylmethyl)furan-2-carboxylic acid hydrochloride
• Synonyms: 5-Ethyl-4-piperidin-1-ylmethyl-furan-2-carboxylic acid hydrochloride

Database IDs

• MDL Number: MFCD11506484
• PubChem SID: 160993950
• PubChem CID: 46736432

CALCULATED PROPERTIES

• Acid pKa: 2.711535
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.5259739
• LogD (pH = 7.4): -0.54764706
• Log P: -0.52620804
• Molar Refractivity: 66.0635 cm^3
• Polarizability: 24.993048 Å^3
• Polar Surface Area: 53.68 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false