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

• ChemBase ID: 292953
• Molecular Formular: C16H22N4O2
• Molecular Mass: 302.37148
• Monoisotopic Mass: 302.17427596
• SMILES: CC(C)(C)OC(=O)N1CCN(CC1)c1c(cc(N)cc1)C#N
• Canonical SMILES: N#Cc1cc(N)ccc1N1CCN(CC1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C16H22N4O2/c1-16(2,3)22-15(21)20-8-6-19(7-9-20)14-5-4-13(18)10-12(14)11-17/h4-5,10H,6-9,18H2,1-3H3
• InChIKey: MATLRBKMCBPXPB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 288251-85-4
• PubChem SID: 180678484
• PubChem CID: 22227872

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.8294219
• LogD (pH = 7.4): 1.8553833
• Log P: 1.8557246
• Molar Refractivity: 86.6591 cm^3
• Polarizability: 32.19567 Å^3
• Polar Surface Area: 82.59 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%