1,3-diethyl 2-{[(pyridin-3-yl)amino]methylidene}propanedioate

• ChemBase ID: 71047
• Molecular Formular: C13H16N2O4
• Molecular Mass: 264.27714
• Monoisotopic Mass: 264.111007
• SMILES: C(=CNc1cnccc1)(C(=O)OCC)C(=O)OCC
• Canonical SMILES: CCOC(=O)C(=CNc1cccnc1)C(=O)OCC
• InChI: InChI=1S/C13H16N2O4/c1-3-18-12(16)11(13(17)19-4-2)9-15-10-6-5-7-14-8-10/h5-9,15H,3-4H2,1-2H3
• InChIKey: GFMRKZNYVTWEIY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-diethyl 2-{[(pyridin-3-yl)amino]methylidene}propanedioate
• IUPAC Traditional name: 1,3-diethyl 2-[(pyridin-3-ylamino)methylidene]propanedioate
• Synonyms: 1,3-Diethyl 2-{[(pyridin-3-yl)amino]-methylidene}propanedioate; 1,3-diethyl 2-{[(pyridin-3-yl)amino]methylidene}propanedioate

Database IDs

• CAS Number: 14029-71-1
• MDL Number: MFCD00487270
• PubChem SID: 162036753
• PubChem CID: 2313092

CALCULATED PROPERTIES

• Acid pKa: 10.472447
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.195655
• LogD (pH = 7.4): 1.2178317
• Log P: 1.2184781
• Molar Refractivity: 70.2124 cm^3
• Polarizability: 26.632368 Å^3
• Polar Surface Area: 77.52 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 68 - 70 °C; 68-70°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >90%