4-(5-Amino-1,3,4-thiadiazol-2-yl)phenylboronic acid - ≥98% , CAS No.957034-52-5

CAS: 957034-52-5 Cat. No.: A188692 Molecular Weight: 221

GRADE & PURITY ≥98%

Synonyms

FT-0733846 | AKOS015855041 | (4-(5-Amino-1,3,4-thiadiazol-2-yl)phenyl)boronic acid | 4-(5-Amino-1,3,4-thiadiazol-2-yl)phenylboronic acid, AldrichCPR | (4-(5-Amino-1,3,4-thiadiazol-2-yl)phenyl)boronicacid | AS-38722 | 2-Amino-5-(4-boronophenyl)-1,3,4-thiad

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

FT-0733846 | AKOS015855041 | (4-(5-Amino-1, 3, 4-thiadiazol-2-yl)phenyl)boronic acid | 4-(5-Amino-1, 3, 4-thiadiazol-2-yl)phenylboronic acid, AldrichCPR | (4-(5-Amino-1, 3, 4-thiadiazol-2-yl)phenyl)boronicacid | AS-38722 | 2-Amino-5-(4-boronophenyl)-1, 3, 4-thiad

Specifications & Purity

≥98%

Storage

Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Canonical Smiles: B(C1=CC=C(C=C1)C2=NN=C(S2)N)(O)O
• IUPAC Name: [4-(5-amino-1,3,4-thiadiazol-2-yl)phenyl]boronic acid
• InChIKey: AXLUIXIRFSJARE-UHFFFAOYSA-N
• INCHI: 1S/C8H8BN3O2S/c10-8-12-11-7(15-8)5-1-3-6(4-2-5)9(13)14/h1-4,13-14H,(H2,10,12)
• Isomeric SMILES: B(C1=CC=C(C=C1)C2=NN=C(S2)N)(O)O
• Molecular Weight: 221
• Reaxy-Rn: 23058928
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=23058928&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Azoles
      • Subclass Thiadiazoles
        • Level5 Aminothiadiazoles
          • Level6 2-amino-1,3,4-thiadiazoles
            • Level7 2-amino-5-substituted-1,3,4-thiadiazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Azoles
• Subclass: Thiadiazoles
• Intermediate Tree Nodes: Aminothiadiazoles - 2-amino-1,3,4-thiadiazoles
• Direct Parent: 2-amino-5-substituted-1,3,4-thiadiazoles
• Alternative Parents: Benzene and substituted derivatives Heteroaromatic compounds Boronic acids Organic metalloid salts Azacyclic compounds Primary amines Organometalloid compounds Organic oxygen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 2-amino-5-substituted-1,3,4-thiadiazole - Monocyclic benzene moiety - Benzenoid - Heteroaromatic compound - Boronic acid - Boronic acid derivative - Azacycle - Organic metalloid salt - Hydrocarbon derivative - Organic oxygen compound - Primary amine - Organonitrogen compound - Organic metalloid moeity - Organic nitrogen compound - Amine - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as 2-amino-5-substituted-1,3,4-thiadiazoles. These are thiadiazoles with an amino group attached to the 2-position of a 1,3,4-thiadiazole ring, as well as a substituent at the 5-position.
• 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: 221.050 g/mol
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 2
• Exact Mass: 221.043 Da
• Monoisotopic Mass: 221.043 Da
• Topological Polar Surface Area: 121.000 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 214.000
• 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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