3-(N-Boc-Amino)-5-carboxyphenylboronic acid(contains varying amounts of Anhydride) - ≥96% , CAS No.913835-72-0

CAS: 913835-72-0 Cat. No.: N188105 Molecular Weight: 281.07 EC Number: 689-051-3

GRADE & PURITY ≥96%

Synonyms

3-(N-Boc-amino)-5-carboxyphenylboronic acid, AldrichCPR | Benzoicacid,3-borono-5-[[(1,1-dimethylethoxy)carbonyl]amino]-(9ci) | EN300-7353366 | 3-Amino-5-carboxybenzeneboronic acid, N-BOC protected | 3-Borono-5-[(tert-butoxycarbonyl)amino]benzoic acid | SC

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice

Specifications

Synonyms

3-(N-Boc-amino)-5-carboxyphenylboronic acid, AldrichCPR | Benzoicacid, 3-borono-5-[[(1, 1-dimethylethoxy)carbonyl]amino]-(9ci) | EN300-7353366 | 3-Amino-5-carboxybenzeneboronic acid, N-BOC protected | 3-Borono-5-[(tert-butoxycarbonyl)amino]benzoic acid | SC

Specifications & Purity

≥96%

Storage

Store at 2-8°C, Argon charged

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥96%

Names and Identifiers

• Canonical Smiles: B(C1=CC(=CC(=C1)NC(=O)OC(C)(C)C)C(=O)O)(O)O
• IUPAC Name: 3-borono-5-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid
• InChIKey: DDZVPNHBJRCXEI-UHFFFAOYSA-N
• INCHI: 1S/C12H16BNO6/c1-12(2,3)20-11(17)14-9-5-7(10(15)16)4-8(6-9)13(18)19/h4-6,18-19H,1-3H3,(H,14,17)(H,15,16)
• Isomeric SMILES: B(C1=CC(=CC(=C1)NC(=O)OC(C)(C)C)C(=O)O)(O)O
• Molecular Weight: 281.07
• Reaxy-Rn: 58647062
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=58647062&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: Benzoic acids Benzoyl derivatives Carbamate esters Boronic acids Organic metalloid salts Carboxylic acids Organonitrogen compounds Organometalloid compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Phenylcarbamic acid ester - Benzoic acid or derivatives - Benzoic acid - Benzoyl - Carbamic acid ester - Boronic acid derivative - Boronic acid - Organic metalloid salt - Carboxylic acid derivative - Carboxylic acid - Organic oxygen compound - Organic nitrogen compound - Carbonyl group - Hydrocarbon derivative - Organic oxide - Organic metalloid moeity - Organonitrogen compound - Organooxygen 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

• Molecular Weight: 281.070 g/mol
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 5
• Exact Mass: 281.107 Da
• Monoisotopic Mass: 281.107 Da
• Topological Polar Surface Area: 116.000 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 367.000
• 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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