1,3-diethyl 2-(phenylformamido)propanedioate

• ChemBase ID: 110005
• Molecular Formular: C14H17NO5
• Molecular Mass: 279.28848
• Monoisotopic Mass: 279.11067265
• SMILES: CCOC(=O)C(NC(=O)c1ccccc1)C(=O)OCC
• Canonical SMILES: CCOC(=O)C(C(=O)OCC)NC(=O)c1ccccc1
• InChI: InChI=1S/C14H17NO5/c1-3-19-13(17)11(14(18)20-4-2)15-12(16)10-8-6-5-7-9-10/h5-9,11H,3-4H2,1-2H3,(H,15,16)
• InChIKey: NMSZTQWZINJIMY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-diethyl 2-(phenylformamido)propanedioate
• IUPAC Traditional name: 1,3-diethyl 2-(phenylformamido)propanedioate
• Synonyms: 1,3-diethyl 2-(phenylformamido)propanedioate; DIETHYL-N-BENZOYLAMINO MALONATE; Benzamidomalonic acid diethyl ester; Diethyl benzamidomalonate; 苯氨基丙二酸二乙酯

Database IDs

• CAS Number: 16798-45-1
• EC Number: 000-000-0
• MDL Number: MFCD00015160
• Beilstein Number: 2817007
• PubChem SID: 162106328
• PubChem CID: 66790

CALCULATED PROPERTIES

• Acid pKa: 10.59561
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.9919307
• LogD (pH = 7.4): 1.9916577
• Log P: 1.5252675
• Molar Refractivity: 71.1332 cm^3
• Polarizability: 27.652512 Å^3
• Polar Surface Area: 81.7 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 61-65°C; 62 - 64°C
• Hydrophobicity(logP): 1.808

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 95%; 98+%

DETAILS

MP Biomedicals - 05213360

MP Biomedicals Rare Chemical collection

REFERENCES

• Reagent for the preparation of ɑ-amino acids, compare Diethyl acetamidomalonate, A14048.