5-(diethylamino)furan-2-carbaldehyde

• ChemBase ID: 16744
• Molecular Formular: C9H13NO2
• Molecular Mass: 167.20502
• Monoisotopic Mass: 167.09462866
• SMILES: c1(N(CC)CC)oc(cc1)C=O
• Canonical SMILES: CCN(c1ccc(o1)C=O)CC
• InChI: InChI=1S/C9H13NO2/c1-3-10(4-2)9-6-5-8(7-11)12-9/h5-7H,3-4H2,1-2H3
• InChIKey: CSLVNCXGGVYESC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(diethylamino)furan-2-carbaldehyde
• IUPAC Traditional name: 5-(diethylamino)furan-2-carbaldehyde
• Synonyms: 5-(diethylamino)-2-furaldehyde; 5-Diethylamino-furan-2-carbaldehyde

Database IDs

• CAS Number: 22868-59-3
• MDL Number: MFCD02614961
• PubChem SID: 160980051
• PubChem CID: 768638

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.6569456
• LogD (pH = 7.4): 1.6569456
• Log P: 1.6569456
• Molar Refractivity: 48.212 cm^3
• Polarizability: 17.609062 Å^3
• Polar Surface Area: 33.45 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false