ethyl (2Z)-3-[(2-aminophenyl)amino]-2-cyanoprop-2-enoate

• ChemBase ID: 231562
• Molecular Formular: C12H13N3O2
• Molecular Mass: 231.25052
• Monoisotopic Mass: 231.10077667
• SMILES: C(=C\Nc1c(N)cccc1)(\C(=O)OCC)/C#N
• Canonical SMILES: CCOC(=O)/C(=C\Nc1ccccc1N)/C#N
• InChI: InChI=1S/C12H13N3O2/c1-2-17-12(16)9(7-13)8-15-11-6-4-3-5-10(11)14/h3-6,8,15H,2,14H2,1H3/b9-8-
• InChIKey: LSJXPESTPINVSW-HJWRWDBZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl (2Z)-3-[(2-aminophenyl)amino]-2-cyanoprop-2-enoate
• IUPAC Traditional name: ethyl (2Z)-3-[(2-aminophenyl)amino]-2-cyanoprop-2-enoate
• Synonyms: 3-(2-Amino-phenylamino)-2-cyano-acrylic acid ethyl ester

Database IDs

• CAS Number: 21025-47-8
• MDL Number: MFCD03976126
• PubChem SID: 164287472
• PubChem CID: 5398971

CALCULATED PROPERTIES

• Acid pKa: 13.050545
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.0926125
• LogD (pH = 7.4): 1.0957634
• Log P: 1.0958047
• Molar Refractivity: 66.5313 cm^3
• Polarizability: 24.033594 Å^3
• Polar Surface Area: 88.14 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 126 - 128°C
• Hydrophobicity(logP): 1.45

Product Information

• Purity: 95%