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

• ChemBase ID: 803661
• Molecular Formular: C14H20N4O3
• Molecular Mass: 292.3336
• Monoisotopic Mass: 292.15354052
• SMILES: C1CN(CCN1C(=O)OC(C)(C)C)c1nc(ccn1)C=O
• Canonical SMILES: O=Cc1ccnc(n1)N1CCN(CC1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C14H20N4O3/c1-14(2,3)21-13(20)18-8-6-17(7-9-18)12-15-5-4-11(10-19)16-12/h4-5,10H,6-9H2,1-3H3
• InChIKey: GLHPFKFKWJZVQK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 4-(4-formylpyrimidin-2-yl)piperazine-1-carboxylate
• IUPAC Traditional name: tert-butyl 4-(4-formylpyrimidin-2-yl)piperazine-1-carboxylate
• Synonyms: 1-BOC-4-(4-FORMYLPYRIMIDIN-2-YL)PIPERAZINE

Database IDs

• CAS Number: 944901-19-3

CALCULATED PROPERTIES

• Polarizability: 29.391083 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.9707948
• LogD (pH = 7.4): 1.9708744
• Log P: 1.9708755
• Molar Refractivity: 79.0462 cm^3

PROPERTIES

Product Information

• Purity: 98%