2-amino-3-hydroxy-4-methoxybenzaldehyde

• ChemBase ID: 803993
• Molecular Formular: C8H9NO3
• Molecular Mass: 167.16196
• Monoisotopic Mass: 167.05824315
• SMILES: c1(c(c(c(cc1)OC)O)N)C=O
• Canonical SMILES: COc1ccc(c(c1O)N)C=O
• InChI: InChI=1S/C8H9NO3/c1-12-6-3-2-5(4-10)7(9)8(6)11/h2-4,11H,9H2,1H3
• InChIKey: UYQHCNDHBHDVTL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-3-hydroxy-4-methoxybenzaldehyde
• IUPAC Traditional name: 2-amino-3-hydroxy-4-methoxybenzaldehyde
• Synonyms: 2-AMINO-3-HYDROXY-4-METHOXYBENZALDEHYDE

Database IDs

• CAS Number: 13804-70-1

CALCULATED PROPERTIES

• Acid pKa: 10.374152
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.0452617
• LogD (pH = 7.4): 1.0451235
• Log P: 1.0455856
• Molar Refractivity: 45.7865 cm^3
• Polarizability: 16.524826 Å^3
• Polar Surface Area: 72.55 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%