2-(4-BOC-piperazino)-3-bromo-5-methylpyridine - ≥98% , CAS No.1187386-02-2

CAS: 1187386-02-2 Cat. No.: B179935 Peso molecular: 356.3

GRADE & PURITY ≥98%

Synonyms

1187386-02-2 | tert-Butyl 4-(3-bromo-5-methylpyridin-2-yl)piperazine-1-carboxylate | A892972 | DTXSID40675392 | AKOS015837039 | 2-(4-BOC-piperazino)-3-bromo-5-methylpyridine | BS-23851 | MFCD12913989 | tert-Butyl4-(3-bromo-5-methylpyridin-2-yl)piperazine-

Storage

Room temperature

Shipped In

Normal

Specifications

Sinónimos

1187386-02-2 | tert-Butyl 4-(3-bromo-5-methylpyridin-2-yl)piperazine-1-carboxylate | A892972 | DTXSID40675392 | AKOS015837039 | 2-(4-BOC-piperazino)-3-bromo-5-methylpyridine | BS-23851 | MFCD12913989 | tert-Butyl4-(3-bromo-5-methylpyridin-2-yl)piperazine-

Especificaciones y pureza

≥98%

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Pureza

≥98%

Nombres e identificadores

• Sonrisas canónicas: CC1=CC(=C(N=C1)N2CCN(CC2)C(=O)OC(C)(C)C)Br
• IUPAC Name: tert-butyl 4-(3-bromo-5-methylpyridin-2-yl)piperazine-1-carboxylate
• InChIKey: RTNRNZIQONRTPJ-UHFFFAOYSA-N
• INCHI: 1S/C15H22BrN3O2/c1-11-9-12(16)13(17-10-11)18-5-7-19(8-6-18)14(20)21-15(2,3)4/h9-10H,5-8H2,1-4H3
• Isómeros SMILES: CC1=CC(=C(N=C1)N2CCN(CC2)C(=O)OC(C)(C)C)Br
• Peso molecular: 356.3
• Reaxy-Rn: 20974277
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=20974277&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Diazinanes
• Subclass: Piperazines
• Intermediate Tree Nodes: Not available
• Direct Parent: Pyridinylpiperazines
• Alternative Parents: N-arylpiperazines Piperazine carboxylic acids Dialkylarylamines Methylpyridines Aminopyridines and derivatives Imidolactams Aryl bromides Heteroaromatic compounds Carbamate esters Azacyclic compounds Organobromides Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: N-arylpiperazine - Pyridinylpiperazine - Piperazine-1-carboxylic acid - Dialkylarylamine - Aminopyridine - Methylpyridine - Aryl bromide - Aryl halide - Pyridine - Imidolactam - Heteroaromatic compound - Carbamic acid ester - Tertiary amine - Azacycle - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organobromide - Organohalogen compound - Carbonyl group - Organic oxide - Organic oxygen compound - Organic nitrogen compound - Amine - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as pyridinylpiperazines. These are compounds containing a pyridinylpiperazine skeleton, which consists of a pyridine linked (not fused) to a piperazine by a bond by a single bond that is not part of a ring.
• 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

Propiedades químicas y físicas

• Peso molecular: 356.260 g/mol
• XLogP3: 3.000
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 355.09 Da
• Monoisotopic Mass: 355.09 Da
• Topological Polar Surface Area: 45.700 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