tert-butyl 4-(3-cyano-6-phenylpyridin-2-yl)piperazine-1-carboxylate

• ChemBase ID: 50739
• Molecular Formular: C21H24N4O2
• Molecular Mass: 364.44086
• Monoisotopic Mass: 364.18992603
• SMILES: c1(nc(ccc1C#N)c1ccccc1)N1CCN(C(=O)OC(C)(C)C)CC1
• Canonical SMILES: N#Cc1ccc(nc1N1CCN(CC1)C(=O)OC(C)(C)C)c1ccccc1
• InChI: InChI=1S/C21H24N4O2/c1-21(2,3)27-20(26)25-13-11-24(12-14-25)19-17(15-22)9-10-18(23-19)16-7-5-4-6-8-16/h4-10H,11-14H2,1-3H3
• InChIKey: FAVLDSAQVNLZMJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 4-(3-cyano-6-phenylpyridin-2-yl)piperazine-1-carboxylate
• IUPAC Traditional name: tert-butyl 4-(3-cyano-6-phenylpyridin-2-yl)piperazine-1-carboxylate
• Synonyms: tert-butyl 4-(3-cyano-6-phenyl-2-pyridinyl)tetrahydro-1(2H)-pyrazinecarboxylate; tert-Butyl 4-(3-cyano-6-phenyl-2-pyridinyl)-tetrahydro-1(2H)-pyrazinecarboxylate

Database IDs

• MDL Number: MFCD09027917
• PubChem SID: 162055502
• PubChem CID: 16740641

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.0942993
• LogD (pH = 7.4): 4.0945086
• Log P: 4.0945115
• Molar Refractivity: 104.8795 cm^3
• Polarizability: 41.100437 Å^3
• Polar Surface Area: 69.46 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 158 - 159 °C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%