4-(3-Methoxy-3-methylureido)benzeneboronic acid pinacol ester - ≥98% , CAS No.874297-84-4

CAS: 874297-84-4 Cat. No.: M139380 Molecular Weight: 306.17 PubChem CID: 44119579

GRADE & PURITY ≥98%

Synonyms

A862600 | FT-0699125 | 1-methoxy-1-methyl-3-(4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl)urea | 4-(3-Methoxy-3-methylureido)benzeneboronic acid pinacol ester | BS-23156 | AKOS025293817 | 4-(3-Methoxy-3-methylureido)phenylboronic acid, pinacol es

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

A862600 | FT-0699125 | 1-methoxy-1-methyl-3-(4-(4, 4, 5, 5-tetramethyl-1, 3, 2-dioxaborolan-2-yl)phenyl)urea | 4-(3-Methoxy-3-methylureido)benzeneboronic acid pinacol ester | BS-23156 | AKOS025293817 | 4-(3-Methoxy-3-methylureido)phenylboronic acid, pinacol es

Specifications & Purity

≥98%

Storage

Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Canonical Smiles: B1(OC(C(O1)(C)C)(C)C)C2=CC=C(C=C2)NC(=O)N(C)OC
• IUPAC Name: 1-methoxy-1-methyl-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]urea
• InChIKey: VVAGLFFLRWVFLI-UHFFFAOYSA-N
• INCHI: 1S/C15H23BN2O4/c1-14(2)15(3,4)22-16(21-14)11-7-9-12(10-8-11)17-13(19)18(5)20-6/h7-10H,1-6H3,(H,17,19)
• Isomeric SMILES: B1(OC(C(O1)(C)C)(C)C)C2=CC=C(C=C2)NC(=O)N(C)OC
• PubChem CID: 44119579
• Molecular Weight: 306.17

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: N-phenylureas
• Intermediate Tree Nodes: Not available
• Direct Parent: N-phenylureas
• Alternative Parents: Dioxaborolanes Boronic acid esters 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 - Oxacycle - Organic metalloid salt - Organoheterocyclic compound - Organic nitrogen compound - Organooxygen compound - Organonitrogen compound - Organic metalloid moeity - Hydrocarbon derivative - Organic oxide - Carbonyl group - Organic oxygen compound - Aromatic heteromonocyclic compound
• Description: 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

Chemical and Physical Properties

• Molecular Weight: 306.170 g/mol
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 306.175 Da
• Monoisotopic Mass: 306.175 Da
• Topological Polar Surface Area: 60.000 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 392.000
• 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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