1,3-Bis(4-boronophenyl)urea, bispinacol ester - ≥97% , CAS No.1073353-72-6

CAS: 1073353-72-6 Cat. No.: B179249 Peso molecular: 464.2 PubChem CID: 46738743

GRADE & PURITY ≥97%

Synonyms

1,3-Bis(4-boronophenyl)urea, bispinacol ester|1073353-72-6|1,3-bis[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]urea|1,3-BIS(4-(4,4,5,5-TETRAMETHYL-1,3,2-DIOXABOROLAN-2-YL)PHENYL)UREA|DTXSID90674395|MFCD09972179|AKOS025293546|BS-26145|D93348|J-00

Storage

Room temperature

Shipped In

Normal

Specifications

Sinónimos

1, 3-Bis(4-boronophenyl)urea, bispinacol ester | 1073353-72-6 | 1, 3-bis[4-(4, 4, 5, 5-tetramethyl-1, 3, 2-dioxaborolan-2-yl)phenyl]urea | 1, 3-BIS(4-(4, 4, 5, 5-TETRAMETHYL-1, 3, 2-DIOXABOROLAN-2-YL)PHENYL)UREA | DTXSID90674395 | MFCD09972179 | AKOS025293546 | BS-26145 | D93348 | J-00

Especificaciones y pureza

≥97%

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Pureza

≥97%

Nombres e identificadores

• Sonrisas canónicas: B1(OC(C(O1)(C)C)(C)C)C2=CC=C(C=C2)NC(=O)NC3=CC=C(C=C3)B4OC(C(O4)(C)C)(C)C
• IUPAC Name: 1,3-bis[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]urea
• InChIKey: YZMSEEZRDRFBJI-UHFFFAOYSA-N
• INCHI: 1S/C25H34B2N2O5/c1-22(2)23(3,4)32-26(31-22)17-9-13-19(14-10-17)28-21(30)29-20-15-11-18(12-16-20)27-33-24(5,6)25(7,8)34-27/h9-16H,1-8H3,(H2,28,29,30)
• Isómeros SMILES: B1(OC(C(O1)(C)C)(C)C)C2=CC=C(C=C2)NC(=O)NC3=CC=C(C=C3)B4OC(C(O4)(C)C)(C)C
• PubChem CID: 46738743
• Peso molecular: 464.2

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Benzene and substituted derivatives
      • Subclass N-phenylureas

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: N-phenylureas
• Intermediate Tree Nodes: Not available
• Direct Parent: N-phenylureas
• Alternative Parents: Dioxaborolanes Boronic acid esters Ureas Oxacyclic compounds Organic metalloid salts Organonitrogen compounds Organometalloid compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: N-phenylurea - Boronic acid ester - 1,3,2-dioxaborolane - Boronic acid derivative - Urea - Oxacycle - Organoheterocyclic compound - Organic metalloid salt - Organooxygen compound - Organonitrogen compound - Organic metalloid moeity - Hydrocarbon derivative - Organic oxide - Carbonyl group - Organic nitrogen compound - Organic oxygen compound - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as n-phenylureas. These are compounds containing a N-phenylurea moiety, which is structurally characterized by a phenyl group linked to one nitrogen atom of a urea 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

Propiedades químicas y físicas

• Peso molecular: 464.200 g/mol
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 4
• Exact Mass: 464.265 Da
• Monoisotopic Mass: 464.265 Da
• Topological Polar Surface Area: 78.100 Ų
• Heavy Atom Count: 34
• Formal Charge: 0
• Complexity: 652.000
• 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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