4-(4-Boc-Piperazino)benzylamine - ≥97% , CAS No.852180-47-3

CAS: 852180-47-3 Cat. No.: B187112 Molecular Weight: 291.39

GRADE & PURITY ≥97%

Synonyms

TERT-BUTYL 4-(4-(AMINOMETHYL)PHENYL) PIPERAZINE-1-CARBOXYLATE | 3W-0305 | tert-Butyl 4-(4-(aminomethyl)phenyl)piperazine-1-carboxylate | 1-Boc-4-(4-Aminomethylphenyl)piperazine | 1-Boc-4-(4-aminomethyl-phenyl)-piperazine | DTXSID00377163 | 1-(4-aminomethy

Storage

Store at 2-8°C,Protected from light

Shipped In

Wet ice

Specifications

Synonyms

TERT-BUTYL 4-(4-(AMINOMETHYL)PHENYL) PIPERAZINE-1-CARBOXYLATE | 3W-0305 | tert-Butyl 4-(4-(aminomethyl)phenyl)piperazine-1-carboxylate | 1-Boc-4-(4-Aminomethylphenyl)piperazine | 1-Boc-4-(4-aminomethyl-phenyl)-piperazine | DTXSID00377163 | 1-(4-aminomethy

Specifications & Purity

≥97%

Storage

Store at 2-8°C, Protected from light

Shipped In

Wet ice

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

Purity

≥97%

Names and Identifiers

• Canonical Smiles: CC(C)(C)OC(=O)N1CCN(CC1)C2=CC=C(C=C2)CN
• IUPAC Name: tert-butyl 4-[4-(aminomethyl)phenyl]piperazine-1-carboxylate
• InChIKey: TTXMFUXVXBAVIP-UHFFFAOYSA-N
• INCHI: 1S/C16H25N3O2/c1-16(2,3)21-15(20)19-10-8-18(9-11-19)14-6-4-13(12-17)5-7-14/h4-7H,8-12,17H2,1-3H3
• Isomeric SMILES: CC(C)(C)OC(=O)N1CCN(CC1)C2=CC=C(C=C2)CN
• Molecular Weight: 291.39
• Reaxy-Rn: 10357486
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=10357486&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 Phenylmethylamines Dialkylarylamines Benzylamines Aniline and substituted anilines Aralkylamines Carbamate esters Organic carbonic acids and derivatives Azacyclic compounds Organopnictogen compounds Organic oxides Monoalkylamines Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenylpiperazine - N-arylpiperazine - Piperazine-1-carboxylic acid - Benzylamine - Phenylmethylamine - Tertiary aliphatic/aromatic amine - Dialkylarylamine - Aniline or substituted anilines - Aralkylamine - Benzenoid - Monocyclic benzene moiety - Carbamic acid ester - Tertiary amine - Carbonic acid derivative - Azacycle - Organic oxide - Organic oxygen compound - Organic nitrogen compound - Organooxygen compound - Organonitrogen compound - Primary amine - Primary aliphatic amine - Amine - Carbonyl group - Organopnictogen compound - Hydrocarbon derivative - 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: 291.390 g/mol
• XLogP3: 1.600
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 291.195 Da
• Monoisotopic Mass: 291.195 Da
• Topological Polar Surface Area: 58.800 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 338.000
• 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