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

• ChemBase ID: 84574
• Molecular Formular: C13H15ClN2O4
• Molecular Mass: 298.7222
• Monoisotopic Mass: 298.07203465
• SMILES: N(c1cccnc1Cl)C=C(C(=O)OCC)C(=O)OCC
• Canonical SMILES: CCOC(=O)C(=CNc1cccnc1Cl)C(=O)OCC
• InChI: InChI=1S/C13H15ClN2O4/c1-3-19-12(17)9(13(18)20-4-2)8-16-10-6-5-7-15-11(10)14/h5-8,16H,3-4H2,1-2H3
• InChIKey: AFATXLBIJNVEHS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00180269
• PubChem SID: 162071690
• PubChem CID: 2782233

CALCULATED PROPERTIES

• Acid pKa: 10.152854
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.0426888
• LogD (pH = 7.4): 2.0419714
• Log P: 2.0426998
• Molar Refractivity: 76.0785 cm^3
• Polarizability: 28.622042 Å^3
• Polar Surface Area: 77.52 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true