ethyl (2Z)-2-cyano-3-[(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)amino]prop-2-enoate

• ChemBase ID: 260945
• Molecular Formular: C15H16N2O4
• Molecular Mass: 288.29854
• Monoisotopic Mass: 288.111007
• SMILES: C(=C\Nc1cc2c(OCCCO2)cc1)(\C(=O)OCC)/C#N
• Canonical SMILES: CCOC(=O)/C(=C\Nc1ccc2c(c1)OCCCO2)/C#N
• InChI: InChI=1S/C15H16N2O4/c1-2-19-15(18)11(9-16)10-17-12-4-5-13-14(8-12)21-7-3-6-20-13/h4-5,8,10,17H,2-3,6-7H2,1H3/b11-10-
• InChIKey: VIUFDHFGWLECLM-KHPPLWFESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl (2Z)-2-cyano-3-[(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)amino]prop-2-enoate
• IUPAC Traditional name: ethyl (2Z)-2-cyano-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)prop-2-enoate
• Synonyms: ethyl (2Z)-2-cyano-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)prop-2-enoate

Database IDs

• MDL Number: MFCD12197267
• PubChem SID: 164316855
• PubChem CID: 45791667

CALCULATED PROPERTIES

• Acid pKa: 12.663517
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.4978229
• LogD (pH = 7.4): 1.4978207
• Log P: 1.497823
• Molar Refractivity: 77.6537 cm^3
• Polarizability: 29.072186 Å^3
• Polar Surface Area: 80.58 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 124 - 126°C
• Hydrophobicity(logP): 2.889

Product Information

• Purity: 95%