3-imino-3-(4-phenylpiperazin-1-yl)propanenitrile

• ChemBase ID: 40743
• Molecular Formular: C13H16N4
• Molecular Mass: 228.29294
• Monoisotopic Mass: 228.13749653
• SMILES: N1(C(=N)CC#N)CCN(CC1)c1ccccc1
• Canonical SMILES: N#CCC(=N)N1CCN(CC1)c1ccccc1
• InChI: InChI=1S/C13H16N4/c14-7-6-13(15)17-10-8-16(9-11-17)12-4-2-1-3-5-12/h1-5,15H,6,8-11H2
• InChIKey: SMPYKXBCFAWGFG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-imino-3-(4-phenylpiperazin-1-yl)propanenitrile
• IUPAC Traditional name: 3-imino-3-(4-phenylpiperazin-1-yl)propanenitrile
• Synonyms: 3-Imino-3-(4-phenylpiperazino)propanenitrile

Database IDs

• MDL Number: MFCD00664737
• PubChem SID: 162045506
• PubChem CID: 2763621

CALCULATED PROPERTIES

• Acid pKa: 11.870697
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.116317
• LogD (pH = 7.4): -0.3112169
• Log P: 1.2675424
• Molar Refractivity: 79.0013 cm^3
• Polarizability: 25.33423 Å^3
• Polar Surface Area: 54.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 182 - 184 °C; 182-184°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%