2-amino-3,6-dimethoxybenzaldehyde

• ChemBase ID: 39849
• Molecular Formular: C9H11NO3
• Molecular Mass: 181.18854
• Monoisotopic Mass: 181.07389322
• SMILES: c1(c(c(ccc1OC)OC)N)C=O
• Canonical SMILES: COc1ccc(c(c1N)C=O)OC
• InChI: InChI=1S/C9H11NO3/c1-12-7-3-4-8(13-2)9(10)6(7)5-11/h3-5H,10H2,1-2H3
• InChIKey: QKEMEAAMUKZVAR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-3,6-dimethoxybenzaldehyde
• IUPAC Traditional name: 2-amino-3,6-dimethoxybenzaldehyde
• Synonyms: 2-Amino-3,6-dimethoxybenzenecarbaldehyde; 2-Amino-3,6-dimethoxybenzaldehyde 95%

Database IDs

• CAS Number: 126522-16-5
• MDL Number: MFCD03848397
• PubChem SID: 161003156
• PubChem CID: 1487771

CALCULATED PROPERTIES

• Acid pKa: 17.916262
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.1911838
• LogD (pH = 7.4): 1.191476
• Log P: 1.1914797
• Molar Refractivity: 50.2688 cm^3
• Polarizability: 18.424908 Å^3
• Polar Surface Area: 61.55 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 66 - 68 °C; 66-68°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: > 95%; >95%