3-[4-(4-chlorophenyl)piperazin-1-yl]-3-iminopropanenitrile

• ChemBase ID: 41837
• Molecular Formular: C13H15ClN4
• Molecular Mass: 262.738
• Monoisotopic Mass: 262.09852418
• SMILES: N1(C(=N)CC#N)CCN(c2ccc(cc2)Cl)CC1
• Canonical SMILES: N#CCC(=N)N1CCN(CC1)c1ccc(cc1)Cl
• InChI: InChI=1S/C13H15ClN4/c14-11-1-3-12(4-2-11)17-7-9-18(10-8-17)13(16)5-6-15/h1-4,16H,5,7-10H2
• InChIKey: YREACUAGJWYCJJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[4-(4-chlorophenyl)piperazin-1-yl]-3-iminopropanenitrile
• IUPAC Traditional name: 3-[4-(4-chlorophenyl)piperazin-1-yl]-3-iminopropanenitrile
• Synonyms: 3-[4-(4-Chlorophenyl)piperazino]-3-iminopropanenitrile

Database IDs

• MDL Number: MFCD00664791
• PubChem SID: 162046600
• PubChem CID: 2764133

CALCULATED PROPERTIES

• Acid pKa: 11.870697
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.5122254
• LogD (pH = 7.4): 0.29282922
• Log P: 1.871587
• Molar Refractivity: 83.8061 cm^3
• Polarizability: 27.199318 Å^3
• Polar Surface Area: 54.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 229 - 230 °C; 229-230°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%