Isoxazolo[4,5-b]pyridin-3-amine - ≥98% , CAS No.114080-93-2

CAS: 114080-93-2 Cat. No.: I179558 Molecular Weight: 135.12 EC Number: 897-322-4

GRADE & PURITY ≥98%

Synonyms

[1,2]oxazolo[4,5-b]pyridin-3-amine | DS-11311 | J-521613 | Z1203581327 | AKOS006339655 | MFCD13193314 | DTXSID50552564 | SY103095 | EN300-7066235 | Isoxazolo[4,5-b]pyridin-3-amine (9CI) | PB21304 | isoxazolo[4,5-b]pyridin-3-amine | SCHEMBL2395997 | 3-AMIN

Storage

Protected from light,Store at -20°C,Argon charged

Shipped In

Ice chest + Ice pads

Specifications

Synonyms

[1, 2]oxazolo[4, 5-b]pyridin-3-amine | DS-11311 | J-521613 | Z1203581327 | AKOS006339655 | MFCD13193314 | DTXSID50552564 | SY103095 | EN300-7066235 | Isoxazolo[4, 5-b]pyridin-3-amine (9CI) | PB21304 | isoxazolo[4, 5-b]pyridin-3-amine | SCHEMBL2395997 | 3-AMIN

Specifications & Purity

≥98%

Storage

Protected from light, Store at -20°C, Argon charged

Shipped In

Ice chest + Ice pads

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

Purity

≥98%

Names and Identifiers

• Canonical Smiles: C1=CC2=C(C(=NO2)N)N=C1
• IUPAC Name: [1,2]oxazolo[4,5-b]pyridin-3-amine
• InChIKey: ZNDOHNLYFBVMMM-UHFFFAOYSA-N
• INCHI: 1S/C6H5N3O/c7-6-5-4(10-9-6)2-1-3-8-5/h1-3H,(H2,7,9)
• Isomeric SMILES: C1=CC2=C(C(=NO2)N)N=C1
• Molecular Weight: 135.12
• Reaxy-Rn: 5504860
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=5504860&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Isoxazolopyridines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Isoxazolopyridines
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Isoxazolopyridines
• Alternative Parents: Pyridines and derivatives Imidolactams Isoxazoles Heteroaromatic compounds Oxacyclic compounds Azacyclic compounds Primary amines Organooxygen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 1,2-oxazolopyridine - Pyridine - Imidolactam - Heteroaromatic compound - Isoxazole - Azole - Oxacycle - Azacycle - Amine - Primary amine - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Hydrocarbon derivative - Organic oxygen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as isoxazolopyridines. These are aromatic compounds containing an isoxazole ring fused to a pyridine ring. Isoxazole is five-membered ring with three carbon atoms, and an oxygen atom next to a nitrogen atom. Pyridine is a 6-membered ring consisting of five carbon atoms and one nitrogen center.
• 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: 135.120 g/mol
• XLogP3: 0.400
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 0
• Exact Mass: 135.043 Da
• Monoisotopic Mass: 135.043 Da
• Topological Polar Surface Area: 64.900 Ų
• Heavy Atom Count: 10
• Formal Charge: 0
• Complexity: 130.000
• 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