2-(piperazin-1-yl)aniline

• ChemBase ID: 54676
• Molecular Formular: C10H15N3
• Molecular Mass: 177.2462
• Monoisotopic Mass: 177.1265975
• SMILES: Nc1c(cccc1)N1CCNCC1
• Canonical SMILES: Nc1ccccc1N1CCNCC1
• InChI: InChI=1S/C10H15N3/c11-9-3-1-2-4-10(9)13-7-5-12-6-8-13/h1-4,12H,5-8,11H2
• InChIKey: TZWRXFPFRACRLO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(piperazin-1-yl)aniline
• IUPAC Traditional name: 2-(piperazin-1-yl)aniline
• Synonyms: 2-(Piperazin-1-yl)benzenamine; 2-Piperazin-1-yl-phenylamine; 2-Piperazin-1-ylaniline 95%

Database IDs

• CAS Number: 13339-02-1
• MDL Number: MFCD03444413
• PubChem SID: 162059439
• PubChem CID: 430956

CALCULATED PROPERTIES

• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.3146691
• LogD (pH = 7.4): -0.7952311
• Log P: 0.7164354
• Molar Refractivity: 55.9424 cm^3
• Polarizability: 20.781706 Å^3
• Polar Surface Area: 41.29 Å^2

PROPERTIES

Physical Property

• Melting Point: 110-111.5°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%