1,3-diethyl 2-(phenylamino)propanedioate

• ChemBase ID: 54299
• Molecular Formular: C13H17NO4
• Molecular Mass: 251.27838
• Monoisotopic Mass: 251.11575803
• SMILES: c1cccc(c1)NC(C(=O)OCC)C(=O)OCC
• Canonical SMILES: CCOC(=O)C(C(=O)OCC)Nc1ccccc1
• InChI: InChI=1S/C13H17NO4/c1-3-17-12(15)11(13(16)18-4-2)14-10-8-6-5-7-9-10/h5-9,11,14H,3-4H2,1-2H3
• InChIKey: RUEYBBPBTGHLNO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-diethyl 2-(phenylamino)propanedioate
• IUPAC Traditional name: 1,3-diethyl 2-(phenylamino)propanedioate
• Synonyms: 2-Phenylamino-malonic acid diethyl ester

Database IDs

• CAS Number: 6414-58-0
• MDL Number: MFCD00122281
• PubChem SID: 162059062
• PubChem CID: 299984

CALCULATED PROPERTIES

• Acid pKa: 11.091214
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.9237282
• LogD (pH = 7.4): 1.9236453
• Log P: 1.9237293
• Molar Refractivity: 67.3519 cm^3
• Polarizability: 25.9167 Å^3
• Polar Surface Area: 64.63 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%