tert-butyl 3,5-dimethylpiperazine-1-carboxylate

• ChemBase ID: 67228
• Molecular Formular: C11H22N2O2
• Molecular Mass: 214.30458
• Monoisotopic Mass: 214.16812795
• SMILES: N1(CC(NC(C1)C)C)C(=O)OC(C)(C)C
• Canonical SMILES: CC1NC(C)CN(C1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C11H22N2O2/c1-8-6-13(7-9(2)12-8)10(14)15-11(3,4)5/h8-9,12H,6-7H2,1-5H3
• InChIKey: NUZXPHIQZUYMOR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 3,5-dimethylpiperazine-1-carboxylate
• IUPAC Traditional name: tert-butyl 3,5-dimethylpiperazine-1-carboxylate
• Synonyms: 1-Boc-3,5-Dimethylpiperazine; tert-butyl 3,5-dimethylpiperazine-1-carboxylate

Database IDs

• CAS Number: 129779-30-2; 639068-43-2
• MDL Number: MFCD07371499; MFCD06795911
• PubChem SID: 162032964
• PubChem CID: 22219990

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.0322847
• LogD (pH = 7.4): 0.699908
• Log P: 1.3875363
• Molar Refractivity: 59.2815 cm^3
• Polarizability: 23.692034 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 64 - 66°C
• Hydrophobicity(logP): 2.603

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%; 97%