(5-((((Benzyloxy)carbonyl)amino)methyl)thiophen-2-yl)boronic acid - ≥95% , CAS No.1150114-33-2

CAS: 1150114-33-2 Cat. No.: B1358722 Molecular Weight: 291.14 PubChem CID: 46738982

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: B(C1=CC=C(S1)CNC(=O)OCC2=CC=CC=C2)(O)O
• IUPAC Name: [5-(phenylmethoxycarbonylaminomethyl)thiophen-2-yl]boronic acid
• InChIKey: SQIAUEBFZXVDHP-UHFFFAOYSA-N
• INCHI: 1S/C13H14BNO4S/c16-13(19-9-10-4-2-1-3-5-10)15-8-11-6-7-12(20-11)14(17)18/h1-7,17-18H,8-9H2,(H,15,16)
• Isomeric SMILES: B(C1=CC=C(S1)CNC(=O)OCC2=CC=CC=C2)(O)O
• PubChem CID: 46738982
• Molecular Weight: 291.14

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Benzyloxycarbonyls

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzyloxycarbonyls
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzyloxycarbonyls
• Alternative Parents: 2,5-disubstituted thiophenes Heteroaromatic compounds Carbamate esters Boronic acids Organic metalloid salts Organonitrogen compounds Organometalloid compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Benzyloxycarbonyl - 2,5-disubstituted thiophene - Thiophene - Carbamic acid ester - Heteroaromatic compound - Boronic acid - Boronic acid derivative - Organic metalloid salt - Organoheterocyclic compound - Organic oxygen compound - Organic nitrogen compound - Organooxygen compound - Organonitrogen compound - Organic metalloid moeity - Carbonyl group - Hydrocarbon derivative - Organic oxide - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as benzyloxycarbonyls. These are organic compounds containing a carbonyl group substituted with a benzyloxyl 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: 291.100 g/mol
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 6
• Exact Mass: 291.074 Da
• Monoisotopic Mass: 291.074 Da
• Topological Polar Surface Area: 107.000 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 313.000
• 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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