4-[(diethylamino)methyl]-2-methyl-5-(2-methylpropyl)furan-3-carboxylic acid hydrochloride

• ChemBase ID: 11680
• Molecular Formular: C15H26ClNO3
• Molecular Mass: 303.82484
• Monoisotopic Mass: 303.16012138
• SMILES: c1(c(c(oc1CC(C)C)C)C(=O)O)CN(CC)CC.Cl
• Canonical SMILES: CCN(Cc1c(CC(C)C)oc(c1C(=O)O)C)CC.Cl
• InChI: InChI=1S/C15H25NO3.ClH/c1-6-16(7-2)9-12-13(8-10(3)4)19-11(5)14(12)15(17)18;/h10H,6-9H2,1-5H3,(H,17,18);1H
• InChIKey: NMOFOAQTWGWAOY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(diethylamino)methyl]-2-methyl-5-(2-methylpropyl)furan-3-carboxylic acid hydrochloride
• IUPAC Traditional name: 4-[(diethylamino)methyl]-2-methyl-5-(2-methylpropyl)furan-3-carboxylic acid hydrochloride
• Synonyms: 4-Diethylaminomethyl-5-isobutyl-2-methyl-furan-3-carboxylic acid hydrochloride

Database IDs

• MDL Number: MFCD03198366
• PubChem SID: 160974987
• PubChem CID: 2933447

CALCULATED PROPERTIES

• Acid pKa: 3.7287965
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.34594777
• LogD (pH = 7.4): 0.34078014
• Log P: 0.34976462
• Molar Refractivity: 77.8405 cm^3
• Polarizability: 29.312014 Å^3
• Polar Surface Area: 53.68 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false