tert-butyl 4-(5-bromopyrimidin-2-yl)piperazine-1-carboxylate

• ChemBase ID: 66578
• Molecular Formular: C13H19BrN4O2
• Molecular Mass: 343.21956
• Monoisotopic Mass: 342.06913787
• SMILES: N1(CCN(CC1)c1ncc(cn1)Br)C(=O)OC(C)(C)C
• Canonical SMILES: O=C(N1CCN(CC1)c1ncc(cn1)Br)OC(C)(C)C
• InChI: InChI=1S/C13H19BrN4O2/c1-13(2,3)20-12(19)18-6-4-17(5-7-18)11-15-8-10(14)9-16-11/h8-9H,4-7H2,1-3H3
• InChIKey: UKCBGXCNXOKVTF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 4-(5-bromopyrimidin-2-yl)piperazine-1-carboxylate
• IUPAC Traditional name: tert-butyl 4-(5-bromopyrimidin-2-yl)piperazine-1-carboxylate
• Synonyms: 1-Boc-4-(5-Bromopyrimidin-2-yl)piperazine; 5-Bromo-2-(4-tert-butoxycarbonyl-piperazin-1-yl)pyrimidine; tert-Butyl 4-(5-bromopyrimidin-2-yl)piperazine-1-carboxylate; 5-BROMO-2-(4-BOC-PIPERAZIN-1-YL)PYRIMIDINE

Database IDs

• CAS Number: 374930-88-8
• MDL Number: MFCD07375175
• PubChem SID: 162032315
• PubChem CID: 21914476

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.3523934
• LogD (pH = 7.4): 2.3525803
• Log P: 2.3525827
• Molar Refractivity: 80.4702 cm^3
• Polarizability: 30.350908 Å^3
• Polar Surface Area: 58.56 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

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

Product Information

• Purity: 95+%; 98%