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

• ChemBase ID: 44492
• Molecular Formular: C16H22BrN3O4
• Molecular Mass: 400.26758
• Monoisotopic Mass: 399.0793682
• SMILES: C(=O)(N1CCN(c2ncc(C(=O)OC)cc2Br)CC1)OC(C)(C)C
• Canonical SMILES: COC(=O)c1cnc(c(c1)Br)N1CCN(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(17)9-11(10-18-13)14(21)23-4/h9-10H,5-8H2,1-4H3
• InChIKey: DSYBQUHXJQHJLU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 4-[3-bromo-5-(methoxycarbonyl)pyridin-2-yl]piperazine-1-carboxylate
• IUPAC Traditional name: tert-butyl 4-[3-bromo-5-(methoxycarbonyl)pyridin-2-yl]piperazine-1-carboxylate
• Synonyms: tert-Butyl 4-[3-bromo-5-(methoxycarbonyl)pyridin-2-yl]piperazine-1-carboxylate; 4-[3-Bromo-5-(methoxycarbonyl)pyridin-2-yl]piperazine, N1-BOC protected; tert-Butyl 4-[3-bromo-5-(methoxycarbonyl)-2-pyridinyl]tetrahydro-1(2H)-pyrazinecarboxylate

Database IDs

• CAS Number: 906559-32-8
• MDL Number: MFCD09865015
• PubChem SID: 162049255
• PubChem CID: 28405920

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.976567
• LogD (pH = 7.4): 2.9775565
• Log P: 2.977569
• Molar Refractivity: 94.0418 cm^3
• Polarizability: 35.69348 Å^3
• Polar Surface Area: 71.97 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 90 - 92 °C; 90-92°C

Safety Information

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

Product Information

• Purity: >95%