tert-butyl 4-(2-chloropyrimidin-4-yl)piperazine-1-carboxylate

• ChemBase ID: 60600
• Molecular Formular: C13H19ClN4O2
• Molecular Mass: 298.76856
• Monoisotopic Mass: 298.11965355
• SMILES: c1nc(nc(c1)N1CCN(CC1)C(=O)OC(C)(C)C)Cl
• Canonical SMILES: Clc1nccc(n1)N1CCN(CC1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C13H19ClN4O2/c1-13(2,3)20-12(19)18-8-6-17(7-9-18)10-4-5-15-11(14)16-10/h4-5H,6-9H2,1-3H3
• InChIKey: GZYDEJABHMSOIM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 4-(2-chloropyrimidin-4-yl)piperazine-1-carboxylate
• IUPAC Traditional name: tert-butyl 4-(2-chloropyrimidin-4-yl)piperazine-1-carboxylate
• Synonyms: 1-Boc-4-(2-Chloropyrimidin-4-yl)piperazine; tert-Butyl 4-(2-chloropyrimidin-4-yl)piperazine-1-carboxylate

Database IDs

• CAS Number: 221050-88-0
• MDL Number: MFCD03407443
• PubChem SID: 162026341
• PubChem CID: 11197306

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.407583
• LogD (pH = 7.4): 2.408046
• Log P: 2.408052
• Molar Refractivity: 78.7135 cm^3
• Polarizability: 29.4947 Å^3
• Polar Surface Area: 58.56 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%