tert-butyl 4-(2-chloro-5-nitrobenzoyl)piperazine-1-carboxylate

• ChemBase ID: 71348
• Molecular Formular: C16H20ClN3O5
• Molecular Mass: 369.8001
• Monoisotopic Mass: 369.10914844
• SMILES: c1(C(=O)N2CCN(C(=O)OC(C)(C)C)CC2)cc([N+](=O)[O-])ccc1Cl
• Canonical SMILES: O=C(c1cc(ccc1Cl)[N+](=O)[O-])N1CCN(CC1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C16H20ClN3O5/c1-16(2,3)25-15(22)19-8-6-18(7-9-19)14(21)12-10-11(20(23)24)4-5-13(12)17/h4-5,10H,6-9H2,1-3H3
• InChIKey: RASQJXBIQRHSRB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 4-(2-chloro-5-nitrobenzoyl)piperazine-1-carboxylate
• IUPAC Traditional name: tert-butyl 4-(2-chloro-5-nitrobenzoyl)piperazine-1-carboxylate
• Synonyms: tert-Butyl 4-[(2-chloro-5-nitrophenyl)-carbonyl]piperazine-1-carboxylate; tert-butyl 4-[(2-chloro-5-nitrophenyl)carbonyl]piperazine-1-carboxylate

Database IDs

• MDL Number: MFCD22375448
• PubChem SID: 162036938
• PubChem CID: 66545126

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.5625317
• LogD (pH = 7.4): 2.5625317
• Log P: 2.5625317
• Molar Refractivity: 92.8098 cm^3
• Polarizability: 34.831333 Å^3
• Polar Surface Area: 95.67 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 175 - 176 °C; 175-176°C

Safety Information

• Storage Warning: IRRITANT

Product Information

• Purity: >97%