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

• ChemBase ID: 312606
• Molecular Formular: C12H19NO3
• Molecular Mass: 225.28416
• Monoisotopic Mass: 225.13649347
• SMILES: c1(cc(oc1CC)C(=O)O)CN(CC)CC
• Canonical SMILES: CCc1oc(cc1CN(CC)CC)C(=O)O
• InChI: InChI=1S/C12H19NO3/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)
• InChIKey: MMXNBMVJYDEHTF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 844882-34-4
• MDL Number: MFCD05238557

CALCULATED PROPERTIES

• 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