5-tert-butyl-2-[(diethylamino)methyl]furan-3-carboxylic acid hydrochloride

• ChemBase ID: 11673
• Molecular Formular: C14H24ClNO3
• Molecular Mass: 289.79826
• Monoisotopic Mass: 289.14447131
• SMILES: c1c(c(oc1C(C)(C)C)CN(CC)CC)C(=O)O.Cl
• Canonical SMILES: CCN(Cc1oc(cc1C(=O)O)C(C)(C)C)CC.Cl
• InChI: InChI=1S/C14H23NO3.ClH/c1-6-15(7-2)9-11-10(13(16)17)8-12(18-11)14(3,4)5;/h8H,6-7,9H2,1-5H3,(H,16,17);1H
• InChIKey: DTQLDIIBWDVADJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-tert-butyl-2-[(diethylamino)methyl]furan-3-carboxylic acid hydrochloride
• IUPAC Traditional name: 5-tert-butyl-2-[(diethylamino)methyl]furan-3-carboxylic acid hydrochloride
• Synonyms: 5-tert-Butyl-2-diethylaminomethyl-furan-3-carboxylic acid hydrochloride

Database IDs

• MDL Number: MFCD03175182
• PubChem SID: 160974980
• PubChem CID: 45074786

CALCULATED PROPERTIES

• Acid pKa: 3.8091826
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.0796632
• LogD (pH = 7.4): 0.073016986
• Log P: 0.084237024
• Molar Refractivity: 72.2884 cm^3
• Polarizability: 27.547617 Å^3
• Polar Surface Area: 53.68 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false