4-[(diethylamino)methyl]-5-ethylfuran-2-carboxylic acid hydrochloride

• ChemBase ID: 30646
• Molecular Formular: C12H20ClNO3
• Molecular Mass: 261.7451
• Monoisotopic Mass: 261.11317119
• SMILES: c1(cc(oc1CC)C(=O)O)CN(CC)CC.Cl
• Canonical SMILES: CCc1oc(cc1CN(CC)CC)C(=O)O.Cl
• InChI: InChI=1S/C12H19NO3.ClH/c1-4-10-9(8-13(5-2)6-3)7-11(16-10)12(14)15;/h7H,4-6,8H2,1-3H3,(H,14,15);1H
• InChIKey: PTKQOVRNUZHEAF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11506487
• PubChem SID: 160993953
• PubChem CID: 6603152

CALCULATED PROPERTIES

• Acid pKa: 2.7517657
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.6629971
• LogD (pH = 7.4): -0.6760763
• Log P: -0.66294354
• Molar Refractivity: 63.4187 cm^3
• Polarizability: 23.877457 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