1-[2-(propan-2-yloxy)ethyl]piperazine

• ChemBase ID: 19109
• Molecular Formular: C9H20N2O
• Molecular Mass: 172.2679
• Monoisotopic Mass: 172.15756327
• SMILES: N1(CCOC(C)C)CCNCC1
• Canonical SMILES: CC(OCCN1CCNCC1)C
• InChI: InChI=1S/C9H20N2O/c1-9(2)12-8-7-11-5-3-10-4-6-11/h9-10H,3-8H2,1-2H3
• InChIKey: HVZJSUVDFMFZCP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(propan-2-yloxy)ethyl]piperazine
• IUPAC Traditional name: 1-(2-isopropoxyethyl)piperazine
• Synonyms: 1-(2-Isopropoxy-ethyl)-piperazine; 1-[2-(propan-2-yloxy)ethyl]piperazine

Database IDs

• CAS Number: 889939-82-6
• MDL Number: MFCD08445769
• PubChem SID: 160982416
• PubChem CID: 18525344

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.8475738
• LogD (pH = 7.4): -1.5027549
• Log P: 0.38064858
• Molar Refractivity: 50.9544 cm^3
• Polarizability: 20.324642 Å^3
• Polar Surface Area: 24.5 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.643

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%