2-[(tert-butoxy)methyl]piperazine

• ChemBase ID: 808908
• Molecular Formular: C9H20N2O
• Molecular Mass: 172.2679
• Monoisotopic Mass: 172.15756327
• SMILES: C1(CNCCN1)COC(C)(C)C
• Canonical SMILES: CC(OCC1NCCNC1)(C)C
• InChI: InChI=1S/C9H20N2O/c1-9(2,3)12-7-8-6-10-4-5-11-8/h8,10-11H,4-7H2,1-3H3
• InChIKey: LSBXLZCVTCYWRQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(tert-butoxy)methyl]piperazine
• IUPAC Traditional name: 2-(tert-butoxymethyl)piperazine
• Synonyms: 2-TERT-BUTOXYMETHYL-PIPERAZINE

Database IDs

• CAS Number: 886365-71-5

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.8591962
• LogD (pH = 7.4): -1.4885979
• Log P: 0.3379444
• Molar Refractivity: 49.9681 cm^3
• Polarizability: 20.324642 Å^3
• Polar Surface Area: 33.29 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%