tert-butyl 4-(5-bromopyridine-3-carbonyl)piperazine-1-carboxylate

• ChemBase ID: 44512
• Molecular Formular: C15H20BrN3O3
• Molecular Mass: 370.2416
• Monoisotopic Mass: 369.06880352
• SMILES: C(=O)(N1CCN(C(=O)c2cc(Br)cnc2)CC1)OC(C)(C)C
• Canonical SMILES: Brc1cncc(c1)C(=O)N1CCN(CC1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C15H20BrN3O3/c1-15(2,3)22-14(21)19-6-4-18(5-7-19)13(20)11-8-12(16)10-17-9-11/h8-10H,4-7H2,1-3H3
• InChIKey: PPPSYWHMMPGYHY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 4-(5-bromopyridine-3-carbonyl)piperazine-1-carboxylate
• IUPAC Traditional name: tert-butyl 4-(5-bromopyridine-3-carbonyl)piperazine-1-carboxylate
• Synonyms: tert-butyl 4-[(5-bromo-3-pyridinyl)carbonyl]tetrahydro-1(2H)-pyrazinecarboxylate; tert-Butyl 4-[(5-bromo-3-pyridinyl)carbonyl]-tetrahydro-1(2H)-pyrazinecarboxylate

Database IDs

• MDL Number: MFCD09972241
• PubChem SID: 162049275
• PubChem CID: 25918702

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.5694764
• LogD (pH = 7.4): 1.5695817
• Log P: 1.5695832
• Molar Refractivity: 86.1462 cm^3
• Polarizability: 32.936054 Å^3
• Polar Surface Area: 62.74 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 120 - 122 °C; 120-122°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%