3-(Morpholine-4-carbonyl)-5-nitrophenylboronic acid - ≥98% , CAS No.871332-80-8

CAS: 871332-80-8 Cat. No.: M187367 Molecular Weight: 280

GRADE & PURITY ≥98%

Synonyms

7-OXO-3-PHENYL-2-(TRIFLUOROMETHYL)-4,7-DIHYDROTHIENO[3,2-B]PYRIDINE-6-CARBOXYLICACID | [3-[4-morpholinyl(oxo)methyl]-5-nitrophenyl]boronic acid | DTXSID70661228 | PD161469 | [3-(morpholine-4-carbonyl)-5-nitrophenyl]boronic acid | (3-(Morpholine-4-carbonyl

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

7-OXO-3-PHENYL-2-(TRIFLUOROMETHYL)-4, 7-DIHYDROTHIENO[3, 2-B]PYRIDINE-6-CARBOXYLICACID | [3-[4-morpholinyl(oxo)methyl]-5-nitrophenyl]boronic acid | DTXSID70661228 | PD161469 | [3-(morpholine-4-carbonyl)-5-nitrophenyl]boronic acid | (3-(Morpholine-4-carbonyl

Specifications & Purity

≥98%

Storage

Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Canonical Smiles: B(C1=CC(=CC(=C1)[N+](=O)[O-])C(=O)N2CCOCC2)(O)O
• IUPAC Name: [3-(morpholine-4-carbonyl)-5-nitrophenyl]boronic acid
• InChIKey: GKGNPJBVECYLOT-UHFFFAOYSA-N
• INCHI: 1S/C11H13BN2O6/c15-11(13-1-3-20-4-2-13)8-5-9(12(16)17)7-10(6-8)14(18)19/h5-7,16-17H,1-4H2
• Isomeric SMILES: B(C1=CC(=CC(=C1)[N+](=O)[O-])C(=O)N2CCOCC2)(O)O
• Molecular Weight: 280
• Reaxy-Rn: 29787640
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=29787640&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Oxazinanes
      • Subclass Morpholines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Oxazinanes
• Subclass: Morpholines
• Intermediate Tree Nodes: Not available
• Direct Parent: Morpholine carboxylic acids and derivatives
• Alternative Parents: Benzamides Nitrobenzenes Benzoyl derivatives Nitroaromatic compounds Tertiary carboxylic acid amides Tertiary amines Amino acids and derivatives Boronic acids Propargyl-type 1,3-dipolar organic compounds Azacyclic compounds Oxacyclic compounds Dialkyl ethers Organic metalloid salts Organic oxoazanium compounds Hydrocarbon derivatives Organic zwitterions Organic oxides Organometalloid compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Benzamide - Benzoic acid or derivatives - Morpholine-4-carboxylic acid or derivatives - Nitrobenzene - Nitroaromatic compound - Benzoyl - Monocyclic benzene moiety - Benzenoid - Tertiary carboxylic acid amide - Amino acid or derivatives - C-nitro compound - Organic nitro compound - Carboxamide group - Boronic acid - Tertiary amine - Boronic acid derivative - Allyl-type 1,3-dipolar organic compound - Propargyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Organic oxoazanium - Carboxylic acid derivative - Organic metalloid salt - Azacycle - Oxacycle - Ether - Dialkyl ether - Amine - Organic metalloid moeity - Organonitrogen compound - Organooxygen compound - Organic zwitterion - Organic salt - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organic nitrogen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as morpholine carboxylic acids and derivatives. These are heterocyclic compounds containing a morpholine ring substituted by one or more carboxylic acid groups (or derivative thereof).
• 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: 280.040 g/mol
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 2
• Exact Mass: 280.087 Da
• Monoisotopic Mass: 280.087 Da
• Topological Polar Surface Area: 116.000 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 368.000
• 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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