4-((2-Aminoethyl)(5-chlorobenzo[d]oxazol-2-yl)amino)butan-2-one dimethanesulfonate - ≥98% , CAS No.1276666-12-6

CAS: 1276666-12-6 Cat. No.: A586896 Molecular Weight: 473.95 PubChem CID: 53260160

GRADE & PURITY ≥98%

Storage

Store at 2-8°C,Desiccated

Shipped In

Wet ice

Specifications

Specifications & Purity

≥98%

Storage

Store at 2-8°C, Desiccated

Shipped In

Wet ice

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

Purity

≥98%

Names and Identifiers

• Canonical Smiles: CC(=O)CCN(CCN)C1=NC2=C(O1)C=CC(=C2)Cl.CS(=O)(=O)O.CS(=O)(=O)O
• IUPAC Name: 4-[2-aminoethyl-(5-chloro-1,3-benzoxazol-2-yl)amino]butan-2-one;methanesulfonic acid
• InChIKey: OFKOSCAPTIAIEF-UHFFFAOYSA-N
• INCHI: 1S/C13H16ClN3O2.2CH4O3S/c1-9(18)4-6-17(7-5-15)13-16-11-8-10(14)2-3-12(11)19-13;2*1-5(2,3)4/h2-3,8H,4-7,15H2,1H3;2*1H3,(H,2,3,4)
• Isomeric SMILES: CC(=O)CCN(CCN)C1=NC2=C(O1)C=CC(=C2)Cl.CS(=O)(=O)O.CS(=O)(=O)O
• PubChem CID: 53260160
• Molecular Weight: 473.95

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Benzoxazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Benzoxazoles
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzoxazoles
• Alternative Parents: Dialkylarylamines Aryl chlorides Benzenoids Alkanesulfonic acids Sulfonyls Oxazoles Heteroaromatic compounds Methanesulfonates Organosulfonic acids Ketones Oxacyclic compounds Azacyclic compounds Hydrocarbon derivatives Monoalkylamines Organic oxides Organochlorides Organopnictogen compounds
• Molecular Framework: Not available
• Substituents: Benzoxazole - Dialkylarylamine - Aryl chloride - Aryl halide - Benzenoid - Azole - Heteroaromatic compound - Methanesulfonate - Oxazole - Alkanesulfonic acid - Sulfonyl - Organosulfonic acid - Organosulfonic acid or derivatives - Organic sulfonic acid or derivatives - Ketone - Oxacycle - Azacycle - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organochloride - Organohalogen compound - Primary aliphatic amine - Amine - Hydrocarbon derivative - Carbonyl group - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Primary amine - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as benzoxazoles. These are organic compounds containing a benzene fused to an oxazole ring Oxazole is five-membered aromatic ring with a nitrogen and an oxygen atoms at the 1- and 3-position, respectively.
• 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: 474.000 g/mol
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 11
• Rotatable Bond Count: 6
• Exact Mass: 473.069 Da
• Monoisotopic Mass: 473.069 Da
• Topological Polar Surface Area: 198.000 Ų
• Heavy Atom Count: 29
• Formal Charge: 0
• Complexity: 409.000
• 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: 3

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