tert-butyl 4-[2-(hydrazinecarbonyl)-4-nitrophenyl]piperazine-1-carboxylate

• ChemBase ID: 51923
• Molecular Formular: C16H23N5O5
• Molecular Mass: 365.38432
• Monoisotopic Mass: 365.16991886
• SMILES: c1(c(N2CCN(C(=O)OC(C)(C)C)CC2)ccc([N+](=O)[O-])c1)C(=O)NN
• Canonical SMILES: NNC(=O)c1cc(ccc1N1CCN(CC1)C(=O)OC(C)(C)C)[N+](=O)[O-]
• InChI: InChI=1S/C16H23N5O5/c1-16(2,3)26-15(23)20-8-6-19(7-9-20)13-5-4-11(21(24)25)10-12(13)14(22)18-17/h4-5,10H,6-9,17H2,1-3H3,(H,18,22)
• InChIKey: MDKRYIYFFOVADO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 4-[2-(hydrazinecarbonyl)-4-nitrophenyl]piperazine-1-carboxylate
• IUPAC Traditional name: tert-butyl 4-[2-(hydrazinecarbonyl)-4-nitrophenyl]piperazine-1-carboxylate
• Synonyms: 2-[4-(tert-Butoxycarbonyl)piperazin-1-yl]-5-nitrobenzohydrazide; 2-[4-(tert-Butoxycarbonyl)piperazin-1-yl]-5-nitrobenzoic acid hydrazide; tert-Butyl 4-[2-(hydrazinocarbonyl)-4-nitrophenyl]piperazine-1-carboxylate; 4-[2-(Hydrazinocarbonyl)-4-nitrophenyl]piperazine, N1-BOC protected 95+%; tert-Butyl 4-[2-(hydrazinecarbonyl)-4-nitrophenyl]piperazine-1-carboxylate

Database IDs

• MDL Number: MFCD16890132
• PubChem SID: 162056686
• PubChem CID: 49757488

CALCULATED PROPERTIES

• Acid pKa: 13.605665
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.3218973
• LogD (pH = 7.4): 1.3226928
• Log P: 1.3227031
• Molar Refractivity: 97.1243 cm^3
• Polarizability: 35.466953 Å^3
• Polar Surface Area: 133.72 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 202 - 204 °C; 202-204°C

Safety Information

• Storage Warning: IRRITANT; Irritant/Store under Argon
• TSCA Listed: false

Product Information

• Purity: >95%