5-[(dimethylamino)methyl]furan-2-carboxylic acid

• ChemBase ID: 306932
• Molecular Formular: C8H11NO3
• Molecular Mass: 169.17784
• Monoisotopic Mass: 169.07389322
• SMILES: c1(oc(cc1)CN(C)C)C(=O)O
• Canonical SMILES: CN(Cc1ccc(o1)C(=O)O)C
• InChI: InChI=1S/C8H11NO3/c1-9(2)5-6-3-4-7(12-6)8(10)11/h3-4H,5H2,1-2H3,(H,10,11)
• InChIKey: LLPIDIFMBNAYOD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(dimethylamino)methyl]furan-2-carboxylic acid
• IUPAC Traditional name: 5-[(dimethylamino)methyl]furan-2-carboxylic acid
• Synonyms: 5-[(dimethylamino)methyl]-2-furoic acid

Database IDs

• CAS Number: 86649-59-4
• MDL Number: MFCD03274585

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.1777294
• LogD (pH = 7.4): -2.232087
• Log P: -2.1784713
• Molar Refractivity: 44.1253 cm^3
• Polarizability: 16.62522 Å^3
• Polar Surface Area: 53.68 Å^2