4-ethyl 1-methyl 2-aminobenzene-1,4-dicarboxylate

• ChemBase ID: 292470
• Molecular Formular: C11H13NO4
• Molecular Mass: 223.22522
• Monoisotopic Mass: 223.0844579
• SMILES: O=C(OC)c1ccc(C(=O)OCC)cc1N
• Canonical SMILES: CCOC(=O)c1ccc(c(c1)N)C(=O)OC
• InChI: InChI=1S/C11H13NO4/c1-3-16-10(13)7-4-5-8(9(12)6-7)11(14)15-2/h4-6H,3,12H2,1-2H3
• InChIKey: ZKLZIERHDKNDNJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-ethyl 1-methyl 2-aminobenzene-1,4-dicarboxylate
• IUPAC Traditional name: 4-ethyl 1-methyl 2-aminobenzene-1,4-dicarboxylate
• Synonyms: 4-Ethyl 1-methyl 2-aminoterephthalate

Database IDs

• CAS Number: 218590-77-3
• PubChem SID: 180678001
• PubChem CID: 70701048

CALCULATED PROPERTIES

• Acid pKa: 17.847996
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.1580737
• LogD (pH = 7.4): 2.1580815
• Log P: 2.1580818
• Molar Refractivity: 59.5576 cm^3
• Polarizability: 22.199001 Å^3
• Polar Surface Area: 78.62 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%