tert-butyl 4-(4-cyanophenyl)piperazine-1-carboxylate

• ChemBase ID: 40876
• Molecular Formular: C16H21N3O2
• Molecular Mass: 287.35684
• Monoisotopic Mass: 287.16337693
• SMILES: C(=O)(N1CCN(c2ccc(cc2)C#N)CC1)OC(C)(C)C
• Canonical SMILES: N#Cc1ccc(cc1)N1CCN(CC1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C16H21N3O2/c1-16(2,3)21-15(20)19-10-8-18(9-11-19)14-6-4-13(12-17)5-7-14/h4-7H,8-11H2,1-3H3
• InChIKey: WIBWVYVIBJOVIW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 4-(4-cyanophenyl)piperazine-1-carboxylate
• IUPAC Traditional name: tert-butyl 4-(4-cyanophenyl)piperazine-1-carboxylate
• Synonyms: tert-Butyl 4-(4-cyanophenyl)tetrahydro-1(2H)-pyrazinecarboxylate; tert-Butyl 4-(4-cyanophenyl)piperazine-1-carboxylate; 4-(Piperazin-4-yl)benzonitrile, N1-BOC protected 97%

Database IDs

• CAS Number: 186650-98-6
• MDL Number: MFCD03791198
• PubChem SID: 162045639
• PubChem CID: 2795512

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.6846437
• LogD (pH = 7.4): 2.6846504
• Log P: 2.6846507
• Molar Refractivity: 81.9587 cm^3
• Polarizability: 31.046253 Å^3
• Polar Surface Area: 56.57 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 123-125°C; 125 - 126 °C; 128-126°C

Safety Information

• Storage Warning: Harmful; IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 97%