2-amino-4-methoxybenzaldehyde

• ChemBase ID: 804258
• Molecular Formular: C8H9NO2
• Molecular Mass: 151.16256
• Monoisotopic Mass: 151.06332853
• SMILES: c1(c(cc(cc1)OC)N)C=O
• Canonical SMILES: COc1ccc(c(c1)N)C=O
• InChI: InChI=1S/C8H9NO2/c1-11-7-3-2-6(5-10)8(9)4-7/h2-5H,9H2,1H3
• InChIKey: MFBXUCNGQIZZLN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 59236-36-1

CALCULATED PROPERTIES

• Acid pKa: 19.847689
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.3490014
• LogD (pH = 7.4): 1.3491491
• Log P: 1.3491509
• Molar Refractivity: 43.8056 cm^3
• Polarizability: 15.884462 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%