(2E)-3-amino-3-(4-methylpiperazin-1-yl)prop-2-enenitrile

• ChemBase ID: 41838
• Molecular Formular: C8H14N4
• Molecular Mass: 166.22356
• Monoisotopic Mass: 166.12184647
• SMILES: C(=C\C#N)(/N1CCN(CC1)C)\N
• Canonical SMILES: CN1CCN(CC1)/C(=C/C#N)/N
• InChI: InChI=1S/C8H14N4/c1-11-4-6-12(7-5-11)8(10)2-3-9/h2H,4-7,10H2,1H3/b8-2+
• InChIKey: GVRAOYISBLEJMN-KRXBUXKQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-amino-3-(4-methylpiperazin-1-yl)prop-2-enenitrile
• IUPAC Traditional name: (2E)-3-amino-3-(4-methylpiperazin-1-yl)prop-2-enenitrile
• Synonyms: 3-Amino-3-(4-methylpiperazino)acrylonitrile

Database IDs

• CAS Number: 136062-62-9
• MDL Number: MFCD00664794
• PubChem SID: 162046601
• PubChem CID: 5706847

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.6138012
• LogD (pH = 7.4): -0.85197026
• Log P: -0.16638198
• Molar Refractivity: 58.9613 cm^3
• Polarizability: 18.136908 Å^3
• Polar Surface Area: 56.29 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 121 - 123 °C; 121-123°C

Safety Information

• Storage Condition: Store under N2 at 4°C
• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%