N'-(4-nitrobenzenesulfonyl)(tert-butoxy)carbohydrazide

• ChemBase ID: 143498
• Molecular Formular: C11H15N3O6S
• Molecular Mass: 317.3183
• Monoisotopic Mass: 317.06815622
• SMILES: CC(C)(C)OC(=O)NNS(=O)(=O)c1ccc(cc1)[N+](=O)[O-]
• Canonical SMILES: O=C(OC(C)(C)C)NNS(=O)(=O)c1ccc(cc1)[N+](=O)[O-]
• InChI: InChI=1S/C11H15N3O6S/c1-11(2,3)20-10(15)12-13-21(18,19)9-6-4-8(5-7-9)14(16)17/h4-7,13H,1-3H3,(H,12,15)
• InChIKey: NOJCYFMYHGQHAM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N'-(4-nitrobenzenesulfonyl)(tert-butoxy)carbohydrazide
• IUPAC Traditional name: N'-(4-nitrobenzenesulfonyl)tert-butoxycarbohydrazide
• Synonyms: 1-Boc-2-(4-nitrobenzenesulfonyl)hydrazine; 1-Boc-2-(4-硝基苯磺酰基)肼

Database IDs

• CAS Number: 333440-71-4
• MDL Number: MFCD01985162
• PubChem SID: 162237717
• PubChem CID: 3136192

CALCULATED PROPERTIES

• Acid pKa: 4.7145443
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.4539094
• LogD (pH = 7.4): 2.5100245
• Log P: 1.6030622
• Molar Refractivity: 73.8357 cm^3
• Polarizability: 28.800646 Å^3
• Polar Surface Area: 130.32 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 142-145 °C

Safety Information

• European Hazard Symbols: Toxic (T)
• UN Number: 2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 25-43
• Safety Statements: 36/37-45
• GHS Pictograms: GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H317
• GHS Precautionary statements: P280-P301 + P310
• RID/ADR: UN 2811 6.1/PG 3

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C11H15N3O6S

DETAILS

Sigma Aldrich - 725420

Packaging
5 g in glass bottle