methyl (2Z)-2-[amino(phenylformamido)methylidene]-4-chloro-3-oxobutanoate

• ChemBase ID: 58653
• Molecular Formular: C13H13ClN2O4
• Molecular Mass: 296.70632
• Monoisotopic Mass: 296.05638459
• SMILES: C(=O)(/C(=C(/NC(=O)c1ccccc1)\N)/C(=O)OC)CCl
• Canonical SMILES: ClCC(=O)/C(=C(/NC(=O)c1ccccc1)\N)/C(=O)OC
• InChI: InChI=1S/C13H13ClN2O4/c1-20-13(19)10(9(17)7-14)11(15)16-12(18)8-5-3-2-4-6-8/h2-6H,7,15H2,1H3,(H,16,18)/b11-10-
• InChIKey: LBKIRMJBUIVZMV-KHPPLWFESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2Z)-2-[amino(phenylformamido)methylidene]-4-chloro-3-oxobutanoate
• IUPAC Traditional name: methyl (2Z)-2-[amino(phenylformamido)methylidene]-4-chloro-3-oxobutanoate
• Synonyms: Methyl (2Z)-3-amino-3-(benzoylamino)-2-(chloroacetyl)acrylate

Database IDs

• MDL Number: MFCD16618419
• PubChem SID: 162063416
• PubChem CID: 51342077

CALCULATED PROPERTIES

• Acid pKa: 13.34804
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.4517257
• LogD (pH = 7.4): 1.4527025
• Log P: 1.4527154
• Molar Refractivity: 83.1246 cm^3
• Polarizability: 27.886448 Å^3
• Polar Surface Area: 98.49 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false