5-(diethylamino)-2-hydroxybenzaldehyde

• ChemBase ID: 58612
• Molecular Formular: C11H15NO2
• Molecular Mass: 193.2423
• Monoisotopic Mass: 193.11027873
• SMILES: c1c(ccc(c1C=O)O)N(CC)CC
• Canonical SMILES: CCN(c1ccc(c(c1)C=O)O)CC
• InChI: InChI=1S/C11H15NO2/c1-3-12(4-2)10-5-6-11(14)9(7-10)8-13/h5-8,14H,3-4H2,1-2H3
• InChIKey: QXSMPHMHBQPOJJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(diethylamino)-2-hydroxybenzaldehyde
• IUPAC Traditional name: 5-(diethylamino)-2-hydroxybenzaldehyde
• Synonyms: 5-(Diethylamino)-2-hydroxybenzaldehyde

Database IDs

• MDL Number: MFCD15146543
• PubChem SID: 162063375
• PubChem CID: 12934647

CALCULATED PROPERTIES

• Acid pKa: 9.1822605
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.3535695
• LogD (pH = 7.4): 2.8258374
• Log P: 2.8538425
• Molar Refractivity: 58.5487 cm^3
• Polarizability: 21.330082 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false