1,3-diethyl 5-aminobenzene-1,3-dicarboxylate

• ChemBase ID: 26231
• Molecular Formular: C12H15NO4
• Molecular Mass: 237.2518
• Monoisotopic Mass: 237.10010797
• SMILES: c1(C(=O)OCC)cc(C(=O)OCC)cc(c1)N
• Canonical SMILES: CCOC(=O)c1cc(N)cc(c1)C(=O)OCC
• InChI: InChI=1S/C12H15NO4/c1-3-16-11(14)8-5-9(7-10(13)6-8)12(15)17-4-2/h5-7H,3-4,13H2,1-2H3
• InChIKey: VQRVPAXIXNQFHI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-diethyl 5-aminobenzene-1,3-dicarboxylate
• IUPAC Traditional name: 1,3-diethyl 5-aminobenzene-1,3-dicarboxylate
• Synonyms: Diethyl 5-aminoisophthalate

Database IDs

• MDL Number: MFCD00127691
• PubChem SID: 160989538
• PubChem CID: 677188

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8648554
• LogD (pH = 7.4): 1.8648893
• Log P: 1.8648897
• Molar Refractivity: 64.3062 cm^3
• Polarizability: 24.027733 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