ethyl 3-(phenylamino)but-2-enoate

• ChemBase ID: 78725
• Molecular Formular: C12H15NO2
• Molecular Mass: 205.253
• Monoisotopic Mass: 205.11027873
• SMILES: N(c1ccccc1)/C(=C/C(=O)OCC)/C
• Canonical SMILES: CCOC(=O)/C=C(/Nc1ccccc1)\C
• InChI: InChI=1S/C12H15NO2/c1-3-15-12(14)9-10(2)13-11-7-5-4-6-8-11/h4-9,13H,3H2,1-2H3
• InChIKey: NLGDIRPNWGZGLI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-(phenylamino)but-2-enoate; ethyl (2E)-3-(phenylamino)but-2-enoate
• IUPAC Traditional name: ethyl 3-(phenylamino)but-2-enoate; ethyl (2E)-3-(phenylamino)but-2-enoate
• Synonyms: ethyl 3-anilinobut-2-enoate; 3-Anilinocrotonic acid ethyl ester; Ethyl 3-anilinocrotonate; 3-(苯基氨基)-2-丁烯酸乙酯

Database IDs

• CAS Number: 6287-35-0
• EC Number: 228-518-4
• MDL Number: MFCD00026902
• Beilstein Number: 517336
• PubChem SID: 162043488
• PubChem CID: 735753

CALCULATED PROPERTIES

• Acid pKa: 15.700566
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.1852112
• LogD (pH = 7.4): 2.1852114
• Log P: 2.1852114
• Molar Refractivity: 62.5964 cm^3
• Polarizability: 23.03709 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 118-119°C/2mm
• Refractive Index: 1.5770

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 97%