1,3-diethyl 2-{[(5-chloropyridin-2-yl)amino]methylidene}propanedioate

• ChemBase ID: 40882
• Molecular Formular: C13H15ClN2O4
• Molecular Mass: 298.7222
• Monoisotopic Mass: 298.07203465
• SMILES: C(=CNc1ncc(Cl)cc1)(C(=O)OCC)C(=O)OCC
• Canonical SMILES: CCOC(=O)C(=CNc1ccc(cn1)Cl)C(=O)OCC
• InChI: InChI=1S/C13H15ClN2O4/c1-3-19-12(17)10(13(18)20-4-2)8-16-11-6-5-9(14)7-15-11/h5-8H,3-4H2,1-2H3,(H,15,16)
• InChIKey: RTRWZEILYDFBNP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-diethyl 2-{[(5-chloropyridin-2-yl)amino]methylidene}propanedioate
• IUPAC Traditional name: 1,3-diethyl 2-{[(5-chloropyridin-2-yl)amino]methylidene}propanedioate
• Synonyms: diethyl 2-{[(5-chloro-2-pyridinyl)amino]methylene}malonate; Diethyl 2-{[(5-chloro-2-pyridinyl)amino]-methylene}malonate

Database IDs

• CAS Number: 16867-57-5
• MDL Number: MFCD00487269
• PubChem SID: 162045645
• PubChem CID: 2012668

CALCULATED PROPERTIES

• Acid pKa: 10.043546
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.4134035
• LogD (pH = 7.4): 2.4159966
• Log P: 2.4169803
• Molar Refractivity: 75.3307 cm^3
• Polarizability: 28.570984 Å^3
• Polar Surface Area: 77.52 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 135 - 136 °C; 135-136°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%