7-amino-3,4-dihydro-1H-2,1-benzoxaborinin-1-ol - ≥95% , CAS No.1335095-08-3

CAS: 1335095-08-3 Cat. No.: A1250233 Molecular Weight: 162.98 EC Number: 894-504-5

GRADE & PURITY ≥95%

Storage

Room temperature

Shipped In

Normal

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Shipped In

Normal

Purity

≥95%

Names and Identifiers

• Canonical Smiles: B1(C2=C(CCO1)C=CC(=C2)N)O
• IUPAC Name: 1-hydroxy-3,4-dihydro-2,1-benzoxaborinin-7-amine
• InChIKey: FAFYNSWNCDQADT-UHFFFAOYSA-N
• INCHI: 1S/C8H10BNO2/c10-7-2-1-6-3-4-12-9(11)8(6)5-7/h1-2,5,11H,3-4,10H2
• Molecular Weight: 162.98

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Metalloheterocyclic compounds
      • Subclass Oxaborine derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Metalloheterocyclic compounds
• Subclass: Oxaborine derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Oxaborine derivatives
• Alternative Parents: Benzenoids Boronic acid esters Oxacyclic compounds Organic metalloid salts Organopnictogen compounds Organooxygen compounds Organoboron compounds Monoalkylamines Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzenoid - 1,2-oxaborine derivative - Boronic acid ester - Boronic acid derivative - Oxacycle - Organic metalloid salt - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Hydrocarbon derivative - Organic salt - Primary amine - Organooxygen compound - Organonitrogen compound - Organoboron compound - Primary aliphatic amine - Amine - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as oxaborine derivatives. These are compounds containing a six-member aliphatic heterocycle made up of one oxygen atom, a boron atom, and three carbon atoms.
• 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: 162.980 g/mol
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 0
• Exact Mass: 163.08 Da
• Monoisotopic Mass: 163.08 Da
• Topological Polar Surface Area: 55.500 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 167.000
• 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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