tert-Butyl carbazate - ≥98% , CAS No.870-46-2

CAS: 870-46-2 Cat. No.: B106949 Molecular Weight: 132.16 Beilstein Registry Number: 1756967 EC Number: 212-795-3

GRADE & PURITY ≥98%

Synonyms

1-Boc hydrazine(BOC-NHNH2) | carbazi acid tert-butyl ester | monoBOC-hydrazine | N-[(t-Butyloxy)carbonyl]hydrazine | tert-Butyl carbazate | AS-13557 | iert-butyl carbazate | NSC60250 | teri-butyl carbazate | hydrazinecarboxylic acid tert-butylester | STK0

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice

Overview

Starting material for the preparation of BOC-azide, a reagent to introduce the BOC amino protection. Reagent for the synthesis of sulfonic and carboxylic hydrazides.
Employed in a palladium-catalyzed cross-coupling with vinyl halides leading to N-Boc-N-alkenylhydrazines. Reagent used in solid phase peptide synthesis and in α-amino aldehyde optical purity determinations. Condenses with aldehydes to form hydrazones which are intermediates in the synthesis of HIV-1 protease inhibitors

Specifications

Synonyms

1-Boc hydrazine(BOC-NHNH2) | carbazi acid tert-butyl ester | monoBOC-hydrazine | N-[(t-Butyloxy)carbonyl]hydrazine | tert-Butyl carbazate | AS-13557 | iert-butyl carbazate | NSC60250 | teri-butyl carbazate | hydrazinecarboxylic acid tert-butylester | STK0

Specifications & Purity

≥98%

Storage

Store at 2-8°C, Argon charged

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥98%

Names and Identifiers

• Canonical Smiles: CC(C)(C)OC(=O)NN
• IUPAC Name: tert-butyl N-aminocarbamate
• InChIKey: DKACXUFSLUYRFU-UHFFFAOYSA-N
• INCHI: 1S/C5H12N2O2/c1-5(2,3)9-4(8)7-6/h6H2,1-3H3,(H,7,8)
• Isomeric SMILES: CC(C)(C)OC(=O)NN
• WGK Germany: 3
• Alternate CAS: 870-46-2
• NSC Number: 60250
• UN Number: 1325
• Packing Group: III
• MeSH Entry Terms: tert-butyl carbazate
• Molecular Weight: 132.16
• Beilstein: 1756967
• Reaxy-Rn: 1756967
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1756967&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Class Carboxylic acids and derivatives
      • Subclass Hydrazinecarboxylic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: Carboxylic acids and derivatives
• Subclass: Hydrazinecarboxylic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Hydrazinecarboxylic acid esters
• Alternative Parents: Organic carbonic acids and derivatives Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Hydrazinecarboxylic acid ester - Carbonic acid derivative - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Carbonyl group - Aliphatic acyclic compound
• Description: This compound belongs to the class of organic compounds known as hydrazinecarboxylic acid esters. These are ester derivatives of hydrazinecarboxylic acids.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Chemical and Physical Properties

• Solubility: Soluble in methanol (100 mg/mL), and ethanol (50 mg/mL).,
• Sensitivity: Moisture, Air and Heat sensitive
• Refractive Index: 1.427
• Flash Point(°F): 197.6 °F
• Flash Point(°C): 91 °C
• Boil Point(°C): 63-65°C
• Melt Point(°C): 37-41°C
• Molecular Weight: 132.160 g/mol
• XLogP3: 0.200
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 132.09 Da
• Monoisotopic Mass: 132.09 Da
• Topological Polar Surface Area: 64.400 Ų
• Heavy Atom Count: 9
• Formal Charge: 0
• Complexity: 106.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1

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