tert-butyl 4-(6-chloro-5-nitropyrimidin-4-yl)piperazine-1-carboxylate

• ChemBase ID: 67168
• Molecular Formular: C13H18ClN5O4
• Molecular Mass: 343.76612
• Monoisotopic Mass: 343.10473176
• SMILES: N1(CCN(CC1)c1ncnc(c1[N+](=O)[O-])Cl)C(=O)OC(C)(C)C
• Canonical SMILES: O=C(N1CCN(CC1)c1ncnc(c1[N+](=O)[O-])Cl)OC(C)(C)C
• InChI: InChI=1S/C13H18ClN5O4/c1-13(2,3)23-12(20)18-6-4-17(5-7-18)11-9(19(21)22)10(14)15-8-16-11/h8H,4-7H2,1-3H3
• InChIKey: SIEVKGIBOLXNCK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 4-(6-chloro-5-nitropyrimidin-4-yl)piperazine-1-carboxylate
• IUPAC Traditional name: tert-butyl 4-(6-chloro-5-nitropyrimidin-4-yl)piperazine-1-carboxylate
• Synonyms: 1-Boc-4-(6-Chloro-5-nitro-4-pyrimidinyl)piperazine

Database IDs

• CAS Number: 147539-23-9
• MDL Number: MFCD11040204
• PubChem SID: 162032904
• PubChem CID: 21477639

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 2.2637074
• LogD (pH = 7.4): 2.2637076
• Log P: 2.2637076
• Molar Refractivity: 85.4015 cm^3
• Polarizability: 31.490484 Å^3
• Polar Surface Area: 101.7 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%