5-amino-2-(piperazin-1-yl)benzonitrile

• ChemBase ID: 292954
• Molecular Formular: C11H14N4
• Molecular Mass: 202.25566
• Monoisotopic Mass: 202.12184647
• SMILES: Nc1cc(C#N)c(cc1)N1CCNCC1
• Canonical SMILES: N#Cc1cc(N)ccc1N1CCNCC1
• InChI: InChI=1S/C11H14N4/c12-8-9-7-10(13)1-2-11(9)15-5-3-14-4-6-15/h1-2,7,14H,3-6,13H2
• InChIKey: QUCGIBACMCXRNB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-amino-2-(piperazin-1-yl)benzonitrile
• IUPAC Traditional name: 5-amino-2-(piperazin-1-yl)benzonitrile
• Synonyms: 5-Amino-2-(piperazin-1-yl)benzonitrile

Database IDs

• CAS Number: 847972-22-9
• PubChem SID: 180678485
• PubChem CID: 62138947

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.4563932
• LogD (pH = 7.4): -0.9051469
• Log P: 0.5725315
• Molar Refractivity: 61.664 cm^3
• Polarizability: 22.601229 Å^3
• Polar Surface Area: 65.08 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%