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

• ChemBase ID: 66637
• Molecular Formular: C13H19ClN4O2
• Molecular Mass: 298.76856
• Monoisotopic Mass: 298.11965355
• SMILES: N1(CCN(CC1)c1nc(ccn1)Cl)C(=O)OC(C)(C)C
• Canonical SMILES: Clc1ccnc(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)11-15-5-4-10(14)16-11/h4-5H,6-9H2,1-3H3
• InChIKey: SPSXSTDJXLNVJF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 479691-42-4
• MDL Number: MFCD09743711
• PubChem SID: 162032374
• PubChem CID: 46738270

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.4066412
• LogD (pH = 7.4): 2.408034
• Log P: 2.408052
• Molar Refractivity: 78.7135 cm^3
• Polarizability: 29.43884 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+%; 98%