(4-(Morpholin-4-ylmethyl)phenyl)boronic acid hydrochloride - ≥98% , CAS No.1335234-36-0

CAS: 1335234-36-0 Cat. No.: M1354767 Molecular Weight: 221.063646 EC Number: 831-911-9 PubChem CID: 54594099

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

Specifications & Purity

≥98%

Storage

Room temperature

Purity

≥98%

Names and Identifiers

• Canonical Smiles: B(C1=CC=C(C=C1)CN2CCOCC2)(O)O.Cl
• IUPAC Name: [4-(morpholin-4-ylmethyl)phenyl]boronic acid;hydrochloride
• InChIKey: WYHUHFLLLSCYEW-UHFFFAOYSA-N
• INCHI: 1S/C11H16BNO3.ClH/c14-12(15)11-3-1-10(2-4-11)9-13-5-7-16-8-6-13;/h1-4,14-15H,5-9H2;1H
• Isomeric SMILES: B(C1=CC=C(C=C1)CN2CCOCC2)(O)O.Cl
• PubChem CID: 54594099
• Molecular Weight: 221.063646

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Phenylmethylamines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylmethylamines
• Alternative Parents: Benzylamines Aralkylamines Morpholines Trialkylamines Boronic acids Oxacyclic compounds Organic metalloid salts Dialkyl ethers Azacyclic compounds Organopnictogen compounds Organoboron compounds Hydrochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenylmethylamine - Benzylamine - Aralkylamine - Oxazinane - Morpholine - Tertiary aliphatic amine - Tertiary amine - Boronic acid - Boronic acid derivative - Oxacycle - Azacycle - Organic metalloid salt - Organoheterocyclic compound - Ether - Dialkyl ether - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Hydrocarbon derivative - Hydrochloride - Organic salt - Organooxygen compound - Organonitrogen compound - Organoboron compound - Amine - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylmethylamines. These are compounds containing a phenylmethtylamine moiety, which consists of a phenyl group substituted by an methanamine.
• 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: 257.519 g/mol
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 257.099 Da
• Monoisotopic Mass: 257.099 Da
• Topological Polar Surface Area: 52.900 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 201.000
• 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: 2

XLogP3