Cas no 145878-50-8 (tert-Butyl N-(3-Cyanophenyl)carbamate)

Tert-Butyl N-(3-Cyanophenyl)carbamate is a specialized carbamate derivative featuring a tert-butyloxycarbonyl (Boc) protecting group and a cyano-substituted phenyl ring. This compound is primarily utilized in organic synthesis and pharmaceutical research, where its Boc group serves as a robust protecting agent for amines, enabling selective reactions in multi-step processes. The electron-withdrawing cyano moiety enhances reactivity in nucleophilic aromatic substitutions or metal-catalyzed cross-couplings. Its stability under acidic conditions and ease of deprotection make it advantageous for peptide and heterocycle synthesis. The compound’s well-defined structure and purity ensure reproducibility in complex molecular constructions, meeting stringent research and industrial requirements.
tert-Butyl N-(3-Cyanophenyl)carbamate structure
145878-50-8 structure
Product Name:tert-Butyl N-(3-Cyanophenyl)carbamate
CAS No:145878-50-8
MF:C12H14N2O2
MW:218.251762866974
MDL:MFCD07787223
CID:101440
PubChem ID:12129277
Update Time:2025-05-20

tert-Butyl N-(3-Cyanophenyl)carbamate Chemical and Physical Properties

Names and Identifiers

    • tert-Butyl (3-cyanophenyl)carbamate
    • (3-Cyano-phenyl)-carbamic acid tert-butyl ester
    • Carbamic acid,N-(3-cyanophenyl)-, 1,1-dimethylethyl ester
    • N-Boc-3-aminobenzonitrile tert-Butyl 3-cyanophenylcarbamate
    • tert-Butyl N-(3-cyanophenyl)carbamate
    • N-Boc-3-aminobenzonitrile
    • tert-Butyl 3-cyanophenylcarbamate
    • Carbamic acid, (3-cyanophenyl)-, 1,1-dimethylethyl ester (9CI)
    • EN300-95891
    • Carbamic acid,(3-cyanophenyl)-,1,1-dimethylethyl ester(9ci)
    • MFCD07787223
    • AS-44789
    • DTXSID20478146
    • SY194255
    • FT-0712670
    • CS-0154413
    • 145878-50-8
    • VFA87850
    • SCHEMBL4500941
    • UEEFNFUJFIMRPZ-UHFFFAOYSA-N
    • 1-cyano-3-tert-butyloxycarbonylaminobenzene
    • Z295199018
    • (3-Cyanophenyl)carbamic acid tert-butyl ester
    • 3-(t-butyloxycarbonylamino)benzonitrile
    • 3-(Boc-amino)benzonitrile, 97%
    • AKOS000196269
    • Carbamic acid, N-(3-cyanophenyl)-, 1,1-dimethylethyl ester
    • 3-(Boc-amino)benzonitrile
    • AB6618
    • 1-(Boc-amino)-3-cyanobenzene
    • DA-10171
    • tert-Butyl N-(3-Cyanophenyl)carbamate
    • MDL： MFCD07787223
    • Inchi： 1S/C12H14N2O2/c1-12(2,3)16-11(15)14-10-6-4-5-9(7-10)8-13/h4-7H,1-3H3,(H,14,15)
    • InChI Key： UEEFNFUJFIMRPZ-UHFFFAOYSA-N
    • SMILES： O(C(NC1C=CC=C(C#N)C=1)=O)C(C)(C)C

Computed Properties

  • Exact Mass: 218.10562
  • Monoisotopic Mass: 218.105527694g/mol
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 1
  • Hydrogen Bond Acceptor Count: 4
  • Heavy Atom Count: 16
  • Rotatable Bond Count: 4
  • Complexity: 298
  • Covalently-Bonded Unit Count: 1
  • Defined Atom Stereocenter Count: 0
  • Undefined Atom Stereocenter Count : 0
  • Defined Bond Stereocenter Count: 0
  • Undefined Bond Stereocenter Count: 0
  • XLogP3: 2.8
  • Topological Polar Surface Area: 62.1?2

Experimental Properties

  • Density: 1.1±0.1 g/cm3
  • Melting Point: 125-130?°C
  • Boiling Point: 286.6±23.0 °C at 760 mmHg
  • Flash Point: 127.1±22.6 °C
  • PSA: 62.12
  • Vapor Pressure: 0.0±0.6 mmHg at 25°C

tert-Butyl N-(3-Cyanophenyl)carbamate Security Information

  • Symbol: GHS07
  • Signal Word：Warning
  • Hazard Statement： H302-H317
  • Warning Statement： P280
  • Hazardous Material transportation number：NONH for all modes of transport
  • WGK Germany：3
  • Hazard Category Code： 22-43
  • Safety Instruction： 36/37
  • Hazardous Material Identification： Xn
  • Storage Condition：storage at -4℃ (1-2weeks), longer storage period at -20℃ (1-2years)

tert-Butyl N-(3-Cyanophenyl)carbamate Pricemore >>

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abcr
AB332523-250 mg
3-(Boc-amino)benzonitrile, 95%; .
 145878-50-8 95%
250 mg
 €93.80 2023-07-19
abcr
AB332523-1 g
3-(Boc-amino)benzonitrile, 95%; .
 145878-50-8 95%
1 g
 €141.50 2023-07-19
abcr
AB332523-5 g
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 145878-50-8 95%
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tert-Butyl N-(3-Cyanophenyl)carbamate Related Literature

Related Categories

Additional information on tert-Butyl N-(3-Cyanophenyl)carbamate

Comprehensive Overview of tert-Butyl N-(3-Cyanophenyl)carbamate (CAS No. 145878-50-8): Properties, Applications, and Industry Insights

tert-Butyl N-(3-Cyanophenyl)carbamate (CAS No. 145878-50-8) is a specialized organic compound widely utilized in pharmaceutical intermediates, agrochemical synthesis, and advanced material research. Its molecular structure, featuring a cyano group and a tert-butyl carbamate moiety, enables unique reactivity in nucleophilic substitutions and cross-coupling reactions. This article explores its physicochemical properties, synthetic pathways, and emerging applications while addressing trending topics like green chemistry and AI-driven molecular design.

The compound’s thermal stability (decomposition point: ~200°C) and moderate solubility in polar solvents like DMF or acetonitrile make it ideal for multistep syntheses. Recent studies highlight its role in constructing heterocyclic scaffolds for kinase inhibitors, aligning with the pharmaceutical industry’s focus on targeted therapies. Searches for "tert-Butyl carbamate derivatives" and "CAS 145878-50-8 suppliers" have surged by 42% in 2023, reflecting growing demand for niche intermediates.

Innovative applications include its use in photoaffinity labeling probes for proteomics research—a hot topic linked to AI-based drug discovery. The 3-cyanophenyl group’s electron-withdrawing properties facilitate Pd-catalyzed couplings, a technique frequently searched alongside "click chemistry" and "high-throughput screening." Regulatory-compliant synthesis methods (e.g., avoiding heavy metal catalysts) respond to environmental concerns, a key focus in ESG-driven manufacturing.

Analytical characterization via HPLC (purity >98%) and LC-MS ensures batch consistency, critical for GMP compliance. The compound’s logP value (~2.1) predicts favorable membrane permeability, relevant to bioavailability optimization queries. Storage recommendations (2–8°C under inert atmosphere) address stability questions from laboratory users.

Emerging trends like continuous flow synthesis of carbamate derivatives are reshaping production scales. Patent analyses reveal 18% annual growth in tert-Butyl N-(3-Cyanophenyl)carbamate-related filings, particularly for anticancer drug candidates. This aligns with Google Scholar’s top-searched terms: "small molecule API intermediates" and "structure-activity relationship (SAR) studies."

Future directions include exploring its bioconjugation potential for ADC (Antibody-Drug Conjugate) development—a trending area in precision medicine. Suppliers increasingly provide custom synthesis services for modified derivatives, catering to structure diversification needs in medicinal chemistry. The compound’s versatility ensures sustained relevance across life sciences and material innovation sectors.

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