4-amino-3-methoxybenzaldehyde

• ChemBase ID: 804282
• Molecular Formular: C8H9NO2
• Molecular Mass: 151.16256
• Monoisotopic Mass: 151.06332853
• SMILES: c1(cc(c(cc1)N)OC)C=O
• Canonical SMILES: COc1cc(C=O)ccc1N
• InChI: InChI=1S/C8H9NO2/c1-11-8-4-6(5-10)2-3-7(8)9/h2-5H,9H2,1H3
• InChIKey: GNSWIAYWYINAGV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 90151-40-9

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.6976669
• LogD (pH = 7.4): 0.6991322
• Log P: 0.6991509
• Molar Refractivity: 43.8056 cm^3
• Polarizability: 15.88426 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%