1,3-diethyl 2-[(dimethylamino)methylidene]propanedioate

• ChemBase ID: 81273
• Molecular Formular: C10H17NO4
• Molecular Mass: 215.24628
• Monoisotopic Mass: 215.11575803
• SMILES: O=C(C(=CN(C)C)C(=O)OCC)OCC
• Canonical SMILES: CCOC(=O)C(=CN(C)C)C(=O)OCC
• InChI: InChI=1S/C10H17NO4/c1-5-14-9(12)8(7-11(3)4)10(13)15-6-2/h7H,5-6H2,1-4H3
• InChIKey: XNSXXTKUKYWLAH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-diethyl 2-[(dimethylamino)methylidene]propanedioate
• IUPAC Traditional name: 1,3-diethyl 2-[(dimethylamino)methylidene]propanedioate
• Synonyms: diethyl 2-[(dimethylamino)methylidene]malonate; Diethyl 2-((diMethylaMino)Methylene)Malonate; Ethyl 3-(dimethylamino)-2-(ethoxycarbonyl)propenoate; Diethyl dimethylaminomethylenemalonate; Diethyl 2-[(dimethylamino)methylidene]propane-1,3-dioate; Diethyl 2-[(dimethylamino)methylene]malonate; 二甲氨亚甲基丙二酸二乙酯

Database IDs

• CAS Number: 18856-68-3
• MDL Number: MFCD00052394
• PubChem SID: 162068392
• PubChem CID: 140439

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.1802961
• LogD (pH = 7.4): 1.1802961
• Log P: 1.1802961
• Molar Refractivity: 56.1056 cm^3
• Polarizability: 21.631107 Å^3
• Polar Surface Area: 55.84 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 134-136°C/0.5mm; 134-136°C/0.5mm

Safety Information

• Storage Warning: Irritant
• TSCA Listed: 否

Product Information

• Purity: 95%; 97%; TECH