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

• ChemBase ID: 236634
• Molecular Formular: C10H15NO3
• Molecular Mass: 197.231
• Monoisotopic Mass: 197.10519335
• SMILES: c1(oc(cc1)CN(CC)CC)C(=O)O
• Canonical SMILES: CCN(Cc1ccc(o1)C(=O)O)CC
• InChI: InChI=1S/C10H15NO3/c1-3-11(4-2)7-8-5-6-9(14-8)10(12)13/h5-6H,3-4,7H2,1-2H3,(H,12,13)
• InChIKey: ALYTXWLGZOQUNG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 436099-79-5; 459795-81-4
• MDL Number: MFCD03110570
• PubChem SID: 164292544
• PubChem CID: 806439

CALCULATED PROPERTIES

• Acid pKa: 2.705028
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.465001
• LogD (pH = 7.4): -1.4807918
• Log P: -1.4650687
• Molar Refractivity: 53.6225 cm^3
• Polarizability: 20.284376 Å^3
• Polar Surface Area: 53.68 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 145 - 147°C
• Hydrophobicity(logP): -0.317

Product Information

• Purity: 95%