5-tert-butyl-4-[(diethylamino)methyl]-2-methylfuran-3-carboxylic acid hydrochloride

• ChemBase ID: 11678
• Molecular Formular: C15H26ClNO3
• Molecular Mass: 303.82484
• Monoisotopic Mass: 303.16012138
• SMILES: c1(c(c(oc1C(C)(C)C)C)C(=O)O)CN(CC)CC.Cl
• Canonical SMILES: CCN(Cc1c(C(=O)O)c(oc1C(C)(C)C)C)CC.Cl
• InChI: InChI=1S/C15H25NO3.ClH/c1-7-16(8-2)9-11-12(14(17)18)10(3)19-13(11)15(4,5)6;/h7-9H2,1-6H3,(H,17,18);1H
• InChIKey: MHWDEEJLEWFJLT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-tert-butyl-4-[(diethylamino)methyl]-2-methylfuran-3-carboxylic acid hydrochloride
• IUPAC Traditional name: 5-tert-butyl-4-[(diethylamino)methyl]-2-methylfuran-3-carboxylic acid hydrochloride
• Synonyms: 5-tert-Butyl-4-diethylaminomethyl-2-methyl-furan-3-carboxylic acid hydrochloride

Database IDs

• CAS Number: 435341-89-2
• MDL Number: MFCD03198102
• PubChem SID: 160974985
• PubChem CID: 44782302

CALCULATED PROPERTIES

• Acid pKa: 3.728206
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.35751155
• LogD (pH = 7.4): 0.35177374
• Log P: 0.36130714
• Molar Refractivity: 77.5606 cm^3
• Polarizability: 29.311073 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