propan-2-yl 4-(4-bromophenyl)piperazine-1-carboxylate

• ChemBase ID: 290441
• Molecular Formular: C14H19BrN2O2
• Molecular Mass: 327.21686
• Monoisotopic Mass: 326.06298986
• SMILES: O=C(N1CCN(c2ccc(Br)cc2)CC1)OC(C)C
• Canonical SMILES: CC(OC(=O)N1CCN(CC1)c1ccc(cc1)Br)C
• InChI: InChI=1S/C14H19BrN2O2/c1-11(2)19-14(18)17-9-7-16(8-10-17)13-5-3-12(15)4-6-13/h3-6,11H,7-10H2,1-2H3
• InChIKey: QKFAJBOLDVLGRH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: propan-2-yl 4-(4-bromophenyl)piperazine-1-carboxylate
• IUPAC Traditional name: isopropyl 4-(4-bromophenyl)piperazine-1-carboxylate
• Synonyms: Isopropyl 4-(4-bromophenyl)piperazine-1-carboxylate

Database IDs

• CAS Number: 1226808-58-7
• PubChem SID: 180675972
• PubChem CID: 53216212

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.3155322
• LogD (pH = 7.4): 3.3167152
• Log P: 3.3167303
• Molar Refractivity: 79.2217 cm^3
• Polarizability: 30.175423 Å^3
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%