2-(propan-2-yl)piperazine

• ChemBase ID: 51763
• Molecular Formular: C7H16N2
• Molecular Mass: 128.21534
• Monoisotopic Mass: 128.13134852
• SMILES: N1C(C(C)C)CNCC1
• Canonical SMILES: CC(C1NCCNC1)C
• InChI: InChI=1S/C7H16N2/c1-6(2)7-5-8-3-4-9-7/h6-9H,3-5H2,1-2H3
• InChIKey: HBCSNWKQNPKIHK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(propan-2-yl)piperazine
• IUPAC Traditional name: 2-isopropylpiperazine
• Synonyms: 2-Isopropylpiperazine

Database IDs

• CAS Number: 84468-53-1
• MDL Number: MFCD07373042
• PubChem SID: 162056526
• PubChem CID: 558976

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.8976362
• LogD (pH = 7.4): -1.758618
• Log P: 0.57526344
• Molar Refractivity: 38.8632 cm^3
• Polarizability: 15.965017 Å^3
• Polar Surface Area: 24.06 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: LMS °C
• Partition Coefficient: 0.59

Safety Information

• Storage Condition: Store under N2, Hygroscopic
• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95+%; 98%