tert-butyl 4-(3-amino-6-bromopyrazin-2-yl)piperazine-1-carboxylate

• ChemBase ID: 67932
• Molecular Formular: C13H20BrN5O2
• Molecular Mass: 358.2342
• Monoisotopic Mass: 357.08003691
• SMILES: N1(CCN(CC1)c1c(ncc(n1)Br)N)C(=O)OC(C)(C)C
• Canonical SMILES: Brc1cnc(c(n1)N1CCN(CC1)C(=O)OC(C)(C)C)N
• InChI: InChI=1S/C13H20BrN5O2/c1-13(2,3)21-12(20)19-6-4-18(5-7-19)11-10(15)16-8-9(14)17-11/h8H,4-7H2,1-3H3,(H2,15,16)
• InChIKey: LJDVAJMXKQFLJO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 4-(3-amino-6-bromopyrazin-2-yl)piperazine-1-carboxylate
• IUPAC Traditional name: tert-butyl 4-(3-amino-6-bromopyrazin-2-yl)piperazine-1-carboxylate
• Synonyms: 1-Boc-4-(3-Amino-6-bromopyrazin-2-yl)piperazine

Database IDs

• CAS Number: 479685-13-7
• MDL Number: MFCD12923115
• PubChem SID: 162033667
• PubChem CID: 46864072

CALCULATED PROPERTIES

• Acid pKa: 19.508112
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.727418
• LogD (pH = 7.4): 1.7274725
• Log P: 1.7274733
• Molar Refractivity: 85.7157 cm^3
• Polarizability: 31.57072 Å^3
• Polar Surface Area: 84.58 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 97%