tert-butyl 4-[5-bromo-3-(methoxycarbonyl)pyridin-2-yl]piperazine-1-carboxylate

• ChemBase ID: 44486
• Molecular Formular: C16H22BrN3O4
• Molecular Mass: 400.26758
• Monoisotopic Mass: 399.0793682
• SMILES: c1(c(ncc(c1)Br)N1CCN(C(=O)OC(C)(C)C)CC1)C(=O)OC
• Canonical SMILES: COC(=O)c1cc(Br)cnc1N1CCN(CC1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C16H22BrN3O4/c1-16(2,3)24-15(22)20-7-5-19(6-8-20)13-12(14(21)23-4)9-11(17)10-18-13/h9-10H,5-8H2,1-4H3
• InChIKey: YOCDALHJYLXODI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 4-[5-bromo-3-(methoxycarbonyl)pyridin-2-yl]piperazine-1-carboxylate
• IUPAC Traditional name: tert-butyl 4-[5-bromo-3-(methoxycarbonyl)pyridin-2-yl]piperazine-1-carboxylate
• Synonyms: tert-Butyl 4-[5-bromo-3-(methoxycarbonyl)-2-pyridinyl]tetrahydro-1(2H)-pyrazinecarboxylate; tert-Butyl 4-[5-bromo-3-(methoxycarbonyl)pyridin-2-yl]piperazine-1-carboxylate; Ethyl 5-bromo-2-piperazin-1-ylpyridine-3-carboxylic acid, N4-BOC protected

Database IDs

• MDL Number: MFCD09864832
• PubChem SID: 162049249
• PubChem CID: 28405910

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.9762943
• LogD (pH = 7.4): 2.977553
• Log P: 2.977569
• Molar Refractivity: 94.0418 cm^3
• Polarizability: 35.69047 Å^3
• Polar Surface Area: 71.97 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 122 - 124 °C; 122-124°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%