(2Z)-3-amino-3-[4-(3,4-dichlorophenyl)piperazin-1-yl]prop-2-enenitrile

• ChemBase ID: 41839
• Molecular Formular: C13H14Cl2N4
• Molecular Mass: 297.18306
• Monoisotopic Mass: 296.05955183
• SMILES: C(=C\C#N)(\N1CCN(c2cc(c(cc2)Cl)Cl)CC1)/N
• Canonical SMILES: N#C/C=C(\N1CCN(CC1)c1ccc(c(c1)Cl)Cl)/N
• InChI: InChI=1S/C13H14Cl2N4/c14-11-2-1-10(9-12(11)15)18-5-7-19(8-6-18)13(17)3-4-16/h1-3,9H,5-8,17H2/b13-3-
• InChIKey: DWGJKFYZDBAFIJ-DXNYSGJVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2Z)-3-amino-3-[4-(3,4-dichlorophenyl)piperazin-1-yl]prop-2-enenitrile
• IUPAC Traditional name: (2Z)-3-amino-3-[4-(3,4-dichlorophenyl)piperazin-1-yl]prop-2-enenitrile
• Synonyms: 3-Amino-3-[4-(3,4-dichlorophenyl)piperazino]-acrylonitrile; 3-amino-3-[4-(3,4-dichlorophenyl)piperazino]acrylonitrile

Database IDs

• MDL Number: MFCD00664795
• PubChem SID: 162046602
• PubChem CID: 5706848

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.9307146
• LogD (pH = 7.4): 2.932801
• Log P: 2.9328275
• Molar Refractivity: 89.0694 cm^3
• Polarizability: 29.299736 Å^3
• Polar Surface Area: 56.29 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 188 - 190 °C; 188-190°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%