1,3-diethyl 2-(dimethylamino)propanedioate

• ChemBase ID: 43134
• Molecular Formular: C9H17NO4
• Molecular Mass: 203.23558
• Monoisotopic Mass: 203.11575803
• SMILES: C(C(=O)OCC)(C(=O)OCC)N(C)C
• Canonical SMILES: CCOC(=O)C(C(=O)OCC)N(C)C
• InChI: InChI=1S/C9H17NO4/c1-5-13-8(11)7(10(3)4)9(12)14-6-2/h7H,5-6H2,1-4H3
• InChIKey: CPWIKMBIQCYBKW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-diethyl 2-(dimethylamino)propanedioate
• IUPAC Traditional name: 1,3-diethyl 2-(dimethylamino)propanedioate
• Synonyms: Diethyl 2-(dimethylamino)malonate

Database IDs

• CAS Number: 89222-12-8
• MDL Number: MFCD00110675
• PubChem SID: 162047897
• PubChem CID: 2801725

CALCULATED PROPERTIES

• Acid pKa: 15.617815
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.6489283
• LogD (pH = 7.4): 0.6676311
• Log P: 0.6678748
• Molar Refractivity: 51.0882 cm^3
• Polarizability: 20.423367 Å^3
• Polar Surface Area: 55.84 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 46 - 58 °C @ 0.1mBar; 46-58°C/0.1mm

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >90%