tert-butyl 4-[2-(3-formylphenoxy)ethyl]piperazine-1-carboxylate

• ChemBase ID: 43696
• Molecular Formular: C18H26N2O4
• Molecular Mass: 334.41004
• Monoisotopic Mass: 334.18925732
• SMILES: C(=O)(N1CCN(CC1)CCOc1cc(C=O)ccc1)OC(C)(C)C
• Canonical SMILES: O=Cc1cccc(c1)OCCN1CCN(CC1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C18H26N2O4/c1-18(2,3)24-17(22)20-9-7-19(8-10-20)11-12-23-16-6-4-5-15(13-16)14-21/h4-6,13-14H,7-12H2,1-3H3
• InChIKey: LZNLSDIAHAWVSZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 4-[2-(3-formylphenoxy)ethyl]piperazine-1-carboxylate
• IUPAC Traditional name: tert-butyl 4-[2-(3-formylphenoxy)ethyl]piperazine-1-carboxylate
• Synonyms: tert-Butyl 4-[2-(3-formylphenoxy)ethyl]tetrahydro-2H-pyrazine-1-carboxylate; 4-[2-(3-Formylphenoxy)ethyl]piperazine, N1-BOC protected; tert-Butyl 4-[2-(3-formylphenoxy)ethyl]tetrahydro-1(2H)-pyrazinecarboxylate

Database IDs

• MDL Number: MFCD08689721
• PubChem SID: 162048459
• PubChem CID: 18526149

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.8504348
• LogD (pH = 7.4): 2.284373
• Log P: 2.293986
• Molar Refractivity: 92.8748 cm^3
• Polarizability: 35.86524 Å^3
• Polar Surface Area: 59.08 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: Oil

Safety Information

• Storage Condition: Store under N2
• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%