1-(tert-butoxy)-3-(piperazin-1-yl)propan-2-ol

• ChemBase ID: 16110
• Molecular Formular: C11H24N2O2
• Molecular Mass: 216.32046
• Monoisotopic Mass: 216.18377802
• SMILES: N1(CC(COC(C)(C)C)O)CCNCC1
• Canonical SMILES: OC(CN1CCNCC1)COC(C)(C)C
• InChI: InChI=1S/C11H24N2O2/c1-11(2,3)15-9-10(14)8-13-6-4-12-5-7-13/h10,12,14H,4-9H2,1-3H3
• InChIKey: YISICUIXWFCQGK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(tert-butoxy)-3-(piperazin-1-yl)propan-2-ol
• IUPAC Traditional name: 1-(tert-butoxy)-3-(piperazin-1-yl)propan-2-ol
• Synonyms: 1-tert-Butoxy-3-piperazin-1-yl-propan-2-ol

Database IDs

• MDL Number: MFCD01016152
• PubChem SID: 160979417
• PubChem CID: 3110007

CALCULATED PROPERTIES

• Acid pKa: 14.096684
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.1548116
• LogD (pH = 7.4): -1.8203928
• Log P: 0.030890305
• Molar Refractivity: 61.5551 cm^3
• Polarizability: 24.62508 Å^3
• Polar Surface Area: 44.73 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false