3-(N-Boc-amino)phenylboronic acid(contains varying amounts of Anhydride) - ≥95% , CAS No.380430-68-2

CAS: 380430-68-2 Cat. No.: I170026 Molecular Weight: 237.06 EC Number: 670-412-9

GRADE & PURITY ≥95%

Synonyms

(3-{[(tert-butoxy)carbonyl]amino}phenyl)boronic acid | AS-2309 | (3-((tert-Butoxycarbonyl)amino)phenyl)boronic acid | SY031626 | AKOS015841458 | CWLNHPXWZRALFS-UHFFFAOYSA-N | (3-tert-Butoxycarbonylaminophenyl)-boronic acid | 3-(N-Boc-amino)phenylboronic a

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

(3-{[(tert-butoxy)carbonyl]amino}phenyl)boronic acid | AS-2309 | (3-((tert-Butoxycarbonyl)amino)phenyl)boronic acid | SY031626 | AKOS015841458 | CWLNHPXWZRALFS-UHFFFAOYSA-N | (3-tert-Butoxycarbonylaminophenyl)-boronic acid | 3-(N-Boc-amino)phenylboronic a

Specifications & Purity

≥95%

Storage

Room temperature

Shipped In

Normal

Purity

≥95%

Names and Identifiers

• Pubchem Sid: 504761798
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504761798
• Canonical Smiles: B(C1=CC(=CC=C1)NC(=O)OC(C)(C)C)(O)O
• IUPAC Name: [3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]boronic acid
• InChIKey: CWLNHPXWZRALFS-UHFFFAOYSA-N
• INCHI: 1S/C11H16BNO4/c1-11(2,3)17-10(14)13-9-6-4-5-8(7-9)12(15)16/h4-7,15-16H,1-3H3,(H,13,14)
• Isomeric SMILES: B(C1=CC(=CC=C1)NC(=O)OC(C)(C)C)(O)O
• WGK Germany: 3
• Molecular Weight: 237.06
• Reaxy-Rn: 7763674
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=7763674&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Phenylcarbamic acid esters

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Phenylcarbamic acid esters
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylcarbamic acid esters
• Alternative Parents: Carbamate esters Organic carbonic acids and derivatives Boronic acids Organic metalloid salts Organopnictogen compounds Organonitrogen compounds Organoboron compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Phenylcarbamic acid ester - Carbamic acid ester - Boronic acid derivative - Boronic acid - Carbonic acid derivative - Organic metalloid salt - Hydrocarbon derivative - Organic salt - Organic nitrogen compound - Organooxygen compound - Organonitrogen compound - Organoboron compound - Carbonyl group - Organic oxide - Organopnictogen compound - Organic oxygen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylcarbamic acid esters. These are ester derivatives of phenylcarbamic acids.
• 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

• Solubility: Soluble in Methanol
• Melt Point(°C): 168 °C(dec.)
• Molecular Weight: 237.060 g/mol
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 237.117 Da
• Monoisotopic Mass: 237.117 Da
• Topological Polar Surface Area: 78.800 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 265.000
• 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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