ethyl 2-amino-4,6-dimethoxybenzoate

• ChemBase ID: 238105
• Molecular Formular: C11H15NO4
• Molecular Mass: 225.2411
• Monoisotopic Mass: 225.10010797
• SMILES: c1(c(cc(cc1OC)OC)N)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1c(N)cc(cc1OC)OC
• InChI: InChI=1S/C11H15NO4/c1-4-16-11(13)10-8(12)5-7(14-2)6-9(10)15-3/h5-6H,4,12H2,1-3H3
• InChIKey: AUIQKMFLSLZUSB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-amino-4,6-dimethoxybenzoate
• IUPAC Traditional name: ethyl 2-amino-4,6-dimethoxybenzoate
• Synonyms: ethyl 2-amino-4,6-dimethoxybenzoate

Database IDs

• MDL Number: MFCD12159982
• PubChem SID: 164294015
• PubChem CID: 60835650

CALCULATED PROPERTIES

• Acid pKa: 17.672895
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.839226
• LogD (pH = 7.4): 1.8392618
• Log P: 1.8392622
• Molar Refractivity: 60.4587 cm^3
• Polarizability: 22.807598 Å^3
• Polar Surface Area: 70.78 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 61 - 63°C
• Hydrophobicity(logP): 2.449

Product Information

• Purity: 95%