tert-butyl 4-[(4-cyanophenyl)methyl]piperazine-1-carboxylate

• ChemBase ID: 162636
• Molecular Formular: C17H23N3O2
• Molecular Mass: 301.38342
• Monoisotopic Mass: 301.17902699
• SMILES: N1(CCN(CC1)C(=O)OC(C)(C)C)Cc1ccc(cc1)C#N
• Canonical SMILES: N#Cc1ccc(cc1)CN1CCN(CC1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C17H23N3O2/c1-17(2,3)22-16(21)20-10-8-19(9-11-20)13-15-6-4-14(12-18)5-7-15/h4-7H,8-11,13H2,1-3H3
• InChIKey: ZAECAOSXCPXBPI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 4-[(4-cyanophenyl)methyl]piperazine-1-carboxylate
• IUPAC Traditional name: tert-butyl 4-[(4-cyanophenyl)methyl]piperazine-1-carboxylate
• Synonyms: 4-[(4-Cyanophenyl)methyl]-1-piperazinecarboxylic Acid 1,1-Dimethylethyl Ester; 4-(4-t-Boc-piperaz-1-yl-methyl)benzonitrile; 1-Boc-4-(4-Cyanobenzyl)piperazine; tert-Butyl 4-(4-cyanobenzyl)piperazine-1-carboxylate

Database IDs

• CAS Number: 849237-14-5
• MDL Number: MFCD08460357
• PubChem SID: 162256771
• PubChem CID: 18382257

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.5880677
• LogD (pH = 7.4): 2.478681
• Log P: 2.5180035
• Molar Refractivity: 86.0728 cm^3
• Polarizability: 33.267704 Å^3
• Polar Surface Area: 56.57 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Ethyl Acetate
• Apperance: Off-White Solid
• Melting Point: 117-118°C

Product Information

• Purity: 95+%; 98%