5-(dimethylamino)-2-hydroxybenzaldehyde

• ChemBase ID: 91158
• Molecular Formular: C9H11NO2
• Molecular Mass: 165.18914
• Monoisotopic Mass: 165.0789786
• SMILES: O=Cc1c(ccc(c1)N(C)C)O
• Canonical SMILES: O=Cc1cc(ccc1O)N(C)C
• InChI: InChI=1S/C9H11NO2/c1-10(2)8-3-4-9(12)7(5-8)6-11/h3-6,12H,1-2H3
• InChIKey: FXHYHSHSEXIDFE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(dimethylamino)-2-hydroxybenzaldehyde
• IUPAC Traditional name: 5-(dimethylamino)-2-hydroxybenzaldehyde
• Synonyms: 5-(Dimethylamino)salicylaldehyde; 5-Dimethylamino-2-hydroxybenzaldehyde

Database IDs

• CAS Number: 67868-63-7
• PubChem SID: 162077862
• PubChem CID: 12934646

CALCULATED PROPERTIES

• Acid pKa: 9.191862
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.025953
• LogD (pH = 7.4): 2.130344
• Log P: 2.1402266
• Molar Refractivity: 49.0515 cm^3
• Polarizability: 17.6507 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 32-33°C