4-[hydroxy(methyl)amino]benzaldehyde

• ChemBase ID: 121889
• Molecular Formular: C8H9NO2
• Molecular Mass: 151.16256
• Monoisotopic Mass: 151.06332853
• SMILES: c1(N(O)C)ccc(C=O)cc1
• Canonical SMILES: O=Cc1ccc(cc1)N(O)C
• InChI: InChI=1S/C8H9NO2/c1-9(11)8-4-2-7(6-10)3-5-8/h2-6,11H,1H3
• InChIKey: AGYYDHTUGPTOLD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[hydroxy(methyl)amino]benzaldehyde
• IUPAC Traditional name: 4-[hydroxy(methyl)amino]benzaldehyde
• Synonyms: 4-(hydroxy(methyl)amino)benzaldehyde

Database IDs

• PubChem SID: 162216242
• PubChem CID: 919788

CALCULATED PROPERTIES

• Acid pKa: 14.960306
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4176009
• LogD (pH = 7.4): 1.4176009
• Log P: 1.4176009
• Molar Refractivity: 53.4345 cm^3
• Polarizability: 15.818004 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true