4-(4-Boc-piperazin-1-yl)-3-fluoroaniline - ≥98% , CAS No.154590-35-9

CAS: 154590-35-9 Cat. No.: B181734 Molecular Weight: 295.35 EC Number: 154-392-4

GRADE & PURITY ≥98%

Synonyms

IULXQAJBODFBAK-UHFFFAOYSA-N | MFCD08443960 | FT-0680783 | A3397 | AKOS005071984 | Tert-butyl 4-(4-amino-2-fluorophenyl)piperazine-1-carboxylate | DTXSID60583304 | C15H22FN3O2 | SY022034 | 4-(4-Boc-piperazin-1-yl)-3-fluoroaniline | 4-(4-Amino-2-fluoropheny

Storage

Store at 2-8°C,Desiccated

Shipped In

Wet ice

Specifications

Synonyms

IULXQAJBODFBAK-UHFFFAOYSA-N | MFCD08443960 | FT-0680783 | A3397 | AKOS005071984 | Tert-butyl 4-(4-amino-2-fluorophenyl)piperazine-1-carboxylate | DTXSID60583304 | C15H22FN3O2 | SY022034 | 4-(4-Boc-piperazin-1-yl)-3-fluoroaniline | 4-(4-Amino-2-fluoropheny

Specifications & Purity

≥98%

Storage

Store at 2-8°C, Desiccated

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)N1CCN(CC1)C2=C(C=C(C=C2)N)F
• IUPAC Name: tert-butyl 4-(4-amino-2-fluorophenyl)piperazine-1-carboxylate
• InChIKey: IULXQAJBODFBAK-UHFFFAOYSA-N
• INCHI: 1S/C15H22FN3O2/c1-15(2,3)21-14(20)19-8-6-18(7-9-19)13-5-4-11(17)10-12(13)16/h4-5,10H,6-9,17H2,1-3H3
• Isomeric SMILES: CC(C)(C)OC(=O)N1CCN(CC1)C2=C(C=C(C=C2)N)F
• Molecular Weight: 295.35
• Reaxy-Rn: 10092337
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=10092337&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Diazinanes
      • Subclass Piperazines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Diazinanes
• Subclass: Piperazines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpiperazines
• Alternative Parents: N-arylpiperazines Piperazine carboxylic acids Dialkylarylamines Aniline and substituted anilines Fluorobenzenes Aryl fluorides Carbamate esters Azacyclic compounds Primary amines Organofluorides Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenylpiperazine - N-arylpiperazine - Piperazine-1-carboxylic acid - Tertiary aliphatic/aromatic amine - Dialkylarylamine - Aniline or substituted anilines - Fluorobenzene - Halobenzene - Benzenoid - Aryl fluoride - Aryl halide - Monocyclic benzene moiety - Carbamic acid ester - Tertiary amine - Azacycle - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Amine - Carbonyl group - Organic nitrogen compound - Organic oxygen compound - Primary amine - Organic oxide - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylpiperazines. These are compounds containing a phenylpiperazine skeleton, which consists of a piperazine bound to a phenyl group.
• 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

• Sensitivity: Light sensitive
• Molecular Weight: 295.350 g/mol
• XLogP3: 2.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 295.17 Da
• Monoisotopic Mass: 295.17 Da
• Topological Polar Surface Area: 58.800 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 364.000
• 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