2-amino-3-methoxybenzaldehyde

• ChemBase ID: 67081
• Molecular Formular: C8H9NO2
• Molecular Mass: 151.16256
• Monoisotopic Mass: 151.06332853
• SMILES: C(=O)c1c(c(ccc1)OC)N
• Canonical SMILES: COc1cccc(c1N)C=O
• InChI: InChI=1S/C8H9NO2/c1-11-7-4-2-3-6(5-10)8(7)9/h2-5H,9H2,1H3
• InChIKey: GDIYDPBHVKDDIR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-3-methoxybenzaldehyde
• IUPAC Traditional name: 2-amino-3-methoxybenzaldehyde
• Synonyms: 2-Amino-3-methoxybenzaldehyde

Database IDs

• CAS Number: 70127-96-7
• MDL Number: MFCD09999245
• PubChem SID: 162032817
• PubChem CID: 13970121

CALCULATED PROPERTIES

• Acid pKa: 18.663511
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.3485249
• LogD (pH = 7.4): 1.349143
• Log P: 1.3491509
• Molar Refractivity: 43.8056 cm^3
• Polarizability: 15.885954 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 98%