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

• ChemBase ID: 78606
• Molecular Formular: C15H20N4O2
• Molecular Mass: 288.3449
• Monoisotopic Mass: 288.1586259
• SMILES: n1ccc(cc1N1CCN(CC1)C(=O)OC(C)(C)C)C#N
• Canonical SMILES: N#Cc1ccnc(c1)N1CCN(CC1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C15H20N4O2/c1-15(2,3)21-14(20)19-8-6-18(7-9-19)13-10-12(11-16)4-5-17-13/h4-5,10H,6-9H2,1-3H3
• InChIKey: SLBLBTKJSGRVTR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 4-(4-cyanopyridin-2-yl)piperazine-1-carboxylate
• IUPAC Traditional name: tert-butyl 4-(4-cyanopyridin-2-yl)piperazine-1-carboxylate
• Synonyms: tert-butyl 4-(4-cyanopyrid-2-yl)piperazine-1-carboxylate; tert-Butyl 4-(4-cyanopyridin-2-yl)piperazine-1-carboxylate; 4-(4-Cyanopyridin-2-yl)piperazine, N1-BOC protected

Database IDs

• CAS Number: 884507-31-7
• MDL Number: MFCD08741437
• PubChem SID: 162043369
• PubChem CID: 18525852

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.0612533
• LogD (pH = 7.4): 2.0614333
• Log P: 2.0614357
• Molar Refractivity: 80.1153 cm^3
• Polarizability: 30.167248 Å^3
• Polar Surface Area: 69.46 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 124-127°C

Safety Information

• Storage Warning: Harmful

Product Information

• Purity: 97%