1,4-diethyl 2-aminobenzene-1,4-dicarboxylate

• ChemBase ID: 26233
• Molecular Formular: C12H15NO4
• Molecular Mass: 237.2518
• Monoisotopic Mass: 237.10010797
• SMILES: c1(c(cc(C(=O)OCC)cc1)N)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1ccc(c(c1)N)C(=O)OCC
• InChI: InChI=1S/C12H15NO4/c1-3-16-11(14)8-5-6-9(10(13)7-8)12(15)17-4-2/h5-7H,3-4,13H2,1-2H3
• InChIKey: BDFDXMSSBFNAQG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,4-diethyl 2-aminobenzene-1,4-dicarboxylate
• IUPAC Traditional name: 1,4-diethyl 2-aminobenzene-1,4-dicarboxylate
• Synonyms: Diethyl 2-aminoterephthalate

Database IDs

• MDL Number: MFCD00272347
• PubChem SID: 160989540
• PubChem CID: 4633362

CALCULATED PROPERTIES

• Acid pKa: 17.842552
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.514881
• LogD (pH = 7.4): 2.5148895
• Log P: 2.5148897
• Molar Refractivity: 64.3062 cm^3
• Polarizability: 24.029629 Å^3
• Polar Surface Area: 78.62 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false