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

• ChemBase ID: 68697
• Molecular Formular: C11H22N2O2
• Molecular Mass: 214.30458
• Monoisotopic Mass: 214.16812795
• SMILES: N1(CC(NCC1)(C)C)C(=O)OC(C)(C)C
• Canonical SMILES: O=C(N1CCNC(C1)(C)C)OC(C)(C)C
• InChI: InChI=1S/C11H22N2O2/c1-10(2,3)15-9(14)13-7-6-12-11(4,5)8-13/h12H,6-8H2,1-5H3
• InChIKey: LBAIYWWWORXVEQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 259808-67-8
• MDL Number: MFCD07371651
• PubChem SID: 162034427
• PubChem CID: 22710387

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.1740003
• LogD (pH = 7.4): 0.5585407
• Log P: 1.2515379
• Molar Refractivity: 59.5009 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

• Hydrophobicity(logP): 2.603

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%; 98%