2-Ethylaminopyrimidine-5-boronic acid, pinacol ester - ≥95% , CAS No.1218791-44-6

CAS: 1218791-44-6 Cat. No.: E180397 Formule: C₁₂H₂₀BN₃O₂ Poids moléculaire: 249.1

GRADE & PURITY ≥95%

Synonyms

AKOS016004752 | AM91171 | C71817 | AS-55544 | N-Ethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-amine | 2-Ethylaminopyrimidine-5-boronic acid,pinacol ester | SB55507 | 1218791-44-6 | DTXSID80675235 | 2-Ethylaminopyrimidine-5-boronic acid,

Storage

Room temperature

Shipped In

Normal

Specifications

Synonymes

AKOS016004752 | AM91171 | C71817 | AS-55544 | N-Ethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-amine | 2-Ethylaminopyrimidine-5-boronic acid,pinacol ester | SB55507 | 1218791-44-6 | DTXSID80675235 | 2-Ethylaminopyrimidine-5-boronic acid,

Spécifications et pureté

≥95%

Conditions de stockage de stockage

Room temperature

Expédié en

Normal

Pureté

≥95%

Noms et identifiants

• Sourires canoniques: B1(OC(C(O1)(C)C)(C)C)C2=CN=C(N=C2)NCC
• IUPAC Name: N-ethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-amine
• InChIKey: QZSWEVVTXWRLLI-UHFFFAOYSA-N
• INCHI: 1S/C12H20BN3O2/c1-6-14-10-15-7-9(8-16-10)13-17-11(2,3)12(4,5)18-13/h7-8H,6H2,1-5H3,(H,14,15,16)
• Isomères SMILES: B1(OC(C(O1)(C)C)(C)C)C2=CN=C(N=C2)NCC
• Poids moléculaire: 249.1
• Reaxy-Rn: 20920881
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=20920881&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Classe Diazines
      • Subclass Pyrimidines and pyrimidine derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Classe: Diazines
• Subclass: Pyrimidines and pyrimidine derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Aminopyrimidines and derivatives
• Alternative Parents: Secondary alkylarylamines Heteroaromatic compounds Dioxaborolanes Boronic acid esters Oxacyclic compounds Organic metalloid salts Azacyclic compounds Organooxygen compounds Organometalloid compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Aminopyrimidine - Secondary aliphatic/aromatic amine - Boronic acid ester - 1,3,2-dioxaborolane - Heteroaromatic compound - Boronic acid derivative - Azacycle - Organic metalloid salt - Secondary amine - Oxacycle - Organic oxygen compound - Organooxygen compound - Organonitrogen compound - Organic metalloid moeity - Organic nitrogen compound - Amine - Hydrocarbon derivative - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as aminopyrimidines and derivatives. These are organic compounds containing an amino group attached to a pyrimidine ring. Pyrimidine is a 6-membered ring consisting of four carbon atoms and two nitrogen centers at the 1- and 3- ring positions.
• 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

Propriétés chimiques et physiques

• Poids moléculaire: 249.120 g/mol
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 249.165 Da
• Monoisotopic Mass: 249.165 Da
• Topological Polar Surface Area: 56.300 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 275.000
• 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

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