5-(dimethylamino)furan-2-carbaldehyde

• ChemBase ID: 14230
• Molecular Formular: C7H9NO2
• Molecular Mass: 139.15186
• Monoisotopic Mass: 139.06332853
• SMILES: c1(oc(cc1)C=O)N(C)C
• Canonical SMILES: O=Cc1ccc(o1)N(C)C
• InChI: InChI=1S/C7H9NO2/c1-8(2)7-4-3-6(5-9)10-7/h3-5H,1-2H3
• InChIKey: ZLQGITSKRNWIOT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(dimethylamino)furan-2-carbaldehyde
• IUPAC Traditional name: 5-(dimethylamino)furan-2-carbaldehyde
• Synonyms: 5-(Dimethylamino)-2-furaldehyde

Database IDs

• CAS Number: 3680-93-1
• MDL Number: MFCD00159500
• PubChem SID: 160977537
• PubChem CID: 802276

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.9433297
• LogD (pH = 7.4): 0.9433297
• Log P: 0.9433297
• Molar Refractivity: 38.7148 cm^3
• Polarizability: 13.943521 Å^3
• Polar Surface Area: 33.45 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.811

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%