5-[(diethylamino)methyl]-2-methylfuran-3-carboxylic acid

• ChemBase ID: 16396
• Molecular Formular: C11H17NO3
• Molecular Mass: 211.25758
• Monoisotopic Mass: 211.12084341
• SMILES: c1(cc(oc1C)CN(CC)CC)C(=O)O
• Canonical SMILES: CCN(Cc1oc(c(c1)C(=O)O)C)CC
• InChI: InChI=1S/C11H17NO3/c1-4-12(5-2)7-9-6-10(11(13)14)8(3)15-9/h6H,4-5,7H2,1-3H3,(H,13,14)
• InChIKey: BTWYDFQXKGAWDB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(diethylamino)methyl]-2-methylfuran-3-carboxylic acid
• IUPAC Traditional name: 5-[(diethylamino)methyl]-2-methylfuran-3-carboxylic acid
• Synonyms: 5-[(diethylamino)methyl]-2-methyl-3-furoic acid; 5-Diethylaminomethyl-2-methyl-furan-3-carboxylicacid

Database IDs

• CAS Number: 296274-15-2
• MDL Number: MFCD00692928
• PubChem SID: 160979703
• PubChem CID: 1857693

CALCULATED PROPERTIES

• Acid pKa: 3.7983081
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.1865942
• LogD (pH = 7.4): -1.1964129
• Log P: -1.1822299
• Molar Refractivity: 58.8947 cm^3
• Polarizability: 22.04198 Å^3
• Polar Surface Area: 53.68 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false