tert-butyl 4-(2-cyanophenyl)piperazine-1-carboxylate

• ChemBase ID: 287508
• Molecular Formular: C16H21N3O2
• Molecular Mass: 287.35684
• Monoisotopic Mass: 287.16337693
• SMILES: O=C(N1CCN(c2ccccc2C#N)CC1)OC(C)(C)C
• Canonical SMILES: N#Cc1ccccc1N1CCN(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)14-7-5-4-6-13(14)12-17/h4-7H,8-11H2,1-3H3
• InChIKey: OLDBLJCXZXMUEO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 4-(2-cyanophenyl)piperazine-1-carboxylate
• IUPAC Traditional name: tert-butyl 4-(2-cyanophenyl)piperazine-1-carboxylate
• Synonyms: tert-Butyl 4-(2-cyanophenyl)piperazine-1-carboxylate

Database IDs

• CAS Number: 179250-25-0
• PubChem SID: 180673039
• PubChem CID: 18388395

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.6846476
• LogD (pH = 7.4): 2.6846504
• Log P: 2.6846507
• Molar Refractivity: 81.9587 cm^3
• Polarizability: 31.048414 Å^3
• Polar Surface Area: 56.57 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 98%