3-(piperazin-1-yl)benzonitrile

• ChemBase ID: 287074
• Molecular Formular: C11H13N3
• Molecular Mass: 187.24102
• Monoisotopic Mass: 187.11094743
• SMILES: N#Cc1cc(N2CCNCC2)ccc1
• Canonical SMILES: N#Cc1cccc(c1)N1CCNCC1
• InChI: InChI=1S/C11H13N3/c12-9-10-2-1-3-11(8-10)14-6-4-13-5-7-14/h1-3,8,13H,4-7H2
• InChIKey: LJUHEEFEADORHV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(piperazin-1-yl)benzonitrile
• IUPAC Traditional name: 3-(piperazin-1-yl)benzonitrile
• Synonyms: 1-(3-Cyanophenyl)piperazine

Database IDs

• CAS Number: 178928-58-0
• MDL Number: MFCD06796181
• PubChem SID: 180672605
• PubChem CID: 11480902

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.5969628
• LogD (pH = 7.4): -0.07118286
• Log P: 1.4014575
• Molar Refractivity: 56.9636 cm^3
• Polarizability: 21.467304 Å^3
• Polar Surface Area: 39.06 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%