1-Boc-4-(4-formylphenyl)piperazine - ≥97% , CAS No.197638-83-8

CAS: 197638-83-8 Cat. No.: B168311 Molecular Weight: 290.36 EC Number: 628-009-0

GRADE & PURITY ≥97%

Synonyms

F1905-7230 | 4-(N-Boc-piperazin-1-yl)benzaldehyde, tert-Butyl 4-(4'-formylphenyl)piperazine-1-carboxylate | EN300-66956 | FT-0643842 | 1-Piperazinecarboxylic acid, 4-(4-formylphenyl)-, 1,1-dimethylethyl ester | 4-(4-(1,1-Dimethylethoxycarbonyl)piperazinyl

Storage

Argon charged,Room temperature

Shipped In

Normal

Specifications

Synonyms

F1905-7230 | 4-(N-Boc-piperazin-1-yl)benzaldehyde, tert-Butyl 4-(4'-formylphenyl)piperazine-1-carboxylate | EN300-66956 | FT-0643842 | 1-Piperazinecarboxylic acid, 4-(4-formylphenyl)-, 1, 1-dimethylethyl ester | 4-(4-(1, 1-Dimethylethoxycarbonyl)piperazinyl

Specifications & Purity

≥97%

Storage

Argon charged, Room temperature

Shipped In

Normal

Purity

≥97%

Names and Identifiers

• Pubchem Sid: 504762169
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504762169
• Canonical Smiles: CC(C)(C)OC(=O)N1CCN(CC1)C2=CC=C(C=C2)C=O
• IUPAC Name: tert-butyl 4-(4-formylphenyl)piperazine-1-carboxylate
• InChIKey: KHORERZDMJTBMR-UHFFFAOYSA-N
• INCHI: 1S/C16H22N2O3/c1-16(2,3)21-15(20)18-10-8-17(9-11-18)14-6-4-13(12-19)5-7-14/h4-7,12H,8-11H2,1-3H3
• Isomeric SMILES: CC(C)(C)OC(=O)N1CCN(CC1)C2=CC=C(C=C2)C=O
• WGK Germany: 3
• Molecular Weight: 290.36
• Reaxy-Rn: 7817181
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=7817181&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 Benzoyl derivatives Benzaldehydes Aniline and substituted anilines Carbamate esters Organic carbonic acids and derivatives Azacyclic compounds Organopnictogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenylpiperazine - N-arylpiperazine - Piperazine-1-carboxylic acid - Benzaldehyde - Benzoyl - Tertiary aliphatic/aromatic amine - Aniline or substituted anilines - Dialkylarylamine - Aryl-aldehyde - Monocyclic benzene moiety - Benzenoid - Carbamic acid ester - Carbonic acid derivative - Tertiary amine - Azacycle - Hydrocarbon derivative - Organic oxide - Organooxygen compound - Organonitrogen compound - Aldehyde - Carbonyl group - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Amine - 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
• Melt Point(°C): 118-121°C
• Molecular Weight: 290.360 g/mol
• XLogP3: 2.200
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 290.163 Da
• Monoisotopic Mass: 290.163 Da
• Topological Polar Surface Area: 49.900 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 362.000
• 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