1,3-diethyl 2-(aminomethylidene)propanedioate

• ChemBase ID: 69591
• Molecular Formular: C8H13NO4
• Molecular Mass: 187.19312
• Monoisotopic Mass: 187.0844579
• SMILES: C(=O)(C(=CN)C(=O)OCC)OCC
• Canonical SMILES: CCOC(=O)C(=CN)C(=O)OCC
• InChI: InChI=1S/C8H13NO4/c1-3-12-7(10)6(5-9)8(11)13-4-2/h5H,3-4,9H2,1-2H3
• InChIKey: WDTWMEZMHUEZKH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-diethyl 2-(aminomethylidene)propanedioate
• IUPAC Traditional name: 1,3-diethyl 2-(aminomethylidene)propanedioate
• Synonyms: Aminomethylenemalonic acid diethyl ester; Diethyl aminomethylenemalonate; Diethylaminomethylenemalonate; 氨亚甲基丙二酸二乙酯

Database IDs

• CAS Number: 6296-99-7
• EC Number: 000-000-0
• MDL Number: MFCD01075695
• Beilstein Number: 1708651
• PubChem SID: 162035317
• PubChem CID: 226751

CALCULATED PROPERTIES

• Acid pKa: 18.81968
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.36466768
• LogD (pH = 7.4): 0.36466768
• Log P: 0.36466768
• Molar Refractivity: 46.0363 cm^3
• Polarizability: 17.980991 Å^3
• Polar Surface Area: 78.62 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 60-65°C
• Boiling Point: 114°C/1mm

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38-43
• Safety Statements: 24-26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H317-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 95+%; 98%