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

• ChemBase ID: 24005
• Molecular Formular: C11H16ClNO3
• Molecular Mass: 245.70264
• Monoisotopic Mass: 245.08187106
• SMILES: C1(C(=O)O)CN(Cc2occc2)CCC1.Cl
• Canonical SMILES: OC(=O)C1CCCN(C1)Cc1ccco1.Cl
• InChI: InChI=1S/C11H15NO3.ClH/c13-11(14)9-3-1-5-12(7-9)8-10-4-2-6-15-10;/h2,4,6,9H,1,3,5,7-8H2,(H,13,14);1H
• InChIKey: ASKNLWZWRVKGOZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08543837
• PubChem SID: 160987312
• PubChem CID: 46735925

CALCULATED PROPERTIES

• Acid pKa: 3.6029055
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.5264791
• LogD (pH = 7.4): -1.5338463
• Log P: -1.5237095
• Molar Refractivity: 55.2195 cm^3
• Polarizability: 21.41932 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