ethyl 2-amino-4,5-dimethoxybenzoate

• ChemBase ID: 301914
• Molecular Formular: C11H15NO4
• Molecular Mass: 225.2411
• Monoisotopic Mass: 225.10010797
• SMILES: CCOC(=O)c1cc(c(cc1N)OC)OC
• Canonical SMILES: CCOC(=O)c1cc(OC)c(cc1N)OC
• InChI: InChI=1S/C11H15NO4/c1-4-16-11(13)7-5-9(14-2)10(15-3)6-8(7)12/h5-6H,4,12H2,1-3H3
• InChIKey: SMICMEHDDWELMR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-amino-4,5-dimethoxybenzoate
• IUPAC Traditional name: ethyl 2-amino-4,5-dimethoxybenzoate
• Synonyms: 2-Amino-4,5-dimethoxybenzoic acid ethyl ester; Ethyl 2-amino-4,5-dimethoxybenzoate; 2-氨基-4,5-二甲氧基苯甲酸乙酯

Database IDs

• CAS Number: 20323-74-4
• EC Number: 243-732-8
• MDL Number: MFCD00017323
• Beilstein Number: 2646663

CALCULATED PROPERTIES

• Acid pKa: 19.818987
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.8389229
• LogD (pH = 7.4): 1.839258
• Log P: 1.8392622
• Molar Refractivity: 60.4587 cm^3
• Polarizability: 22.805841 Å^3
• Polar Surface Area: 70.78 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 86-88°C

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 98%