IANBD amide - ≥98% , CAS No.173485-12-6

CAS: 173485-12-6 Cat. No.: I131154 Summenformel: C₁₂H₁₄IN₅O₄ Molekulargewicht: 419.18

GRADE & PURITY ≥98%

Synonyms

AKOS015909072 | EX-A8002 | TQP0979 | IANBD amide | 2-Iodo-N-methyl-N-(2-(methyl(7-nitrobenzo[c][1,2,5]oxadiazol-4-yl)amino)ethyl)acetamide | DTXSID70376345 | 2-iodo-N-methyl-N-[2-[methyl-(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]ethyl]acetamide | PD193625 |

Storage

Protected from light,Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Synonyme

AKOS015909072 | EX-A8002 | TQP0979 | IANBD amide | 2-Iodo-N-methyl-N-(2-(methyl(7-nitrobenzo[c][1,2,5]oxadiazol-4-yl)amino)ethyl)acetamide | DTXSID70376345 | 2-iodo-N-methyl-N-[2-[methyl-(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]ethyl]acetamide | PD193625 |

Spezifikationen & Reinheit

≥98%

Storage

Protected from light,Store at -20°C

Verschickt in

Ice chest + Ice pads

Dieses Produkt erfordert Kühlkettenversand. Grundversand und andere Economy-Optionen sind nicht verfügbar.

Reinheit

≥98%

Namen und Kennungen

• Pubchem Sid: 528764847
• Kanonisches Lächeln: CN(CCN(C)C(=O)CI)C1=CC=C(C2=NON=C12)[N+](=O)[O-]
• IUPAC Name: 2-iodo-N-methyl-N-[2-[methyl-(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]ethyl]acetamide
• InChIKey: NIYRYQYZEATYFF-UHFFFAOYSA-N
• INCHI: 1S/C12H14IN5O4/c1-16(5-6-17(2)10(19)7-13)8-3-4-9(18(20)21)12-11(8)14-22-15-12/h3-4H,5-7H2,1-2H3
• Isomere SMILES: CN(CCN(C)C(=O)CI)C1=CC=C(C2=NON=C12)[N+](=O)[O-]
• Molekulargewicht: 419.18
• Reaxy-Rn: 14706423
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=14706423&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Klasse Benzoxadiazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Klasse: Benzoxadiazoles
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzoxadiazoles
• Alternative Parents: Nitroaromatic compounds Dialkylarylamines Benzenoids Tertiary carboxylic acid amides Heteroaromatic compounds Furazans Amino acids and derivatives Propargyl-type 1,3-dipolar organic compounds Azacyclic compounds Organic oxoazanium compounds Hydrocarbon derivatives Carbonyl compounds Organic oxides Organoiodides Organopnictogen compounds Alkyl iodides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzoxadiazole - Nitroaromatic compound - Tertiary aliphatic/aromatic amine - Dialkylarylamine - Benzenoid - Azole - Furazan - Oxadiazole - Tertiary carboxylic acid amide - Heteroaromatic compound - Amino acid or derivatives - Tertiary amine - Organic nitro compound - Carboxamide group - C-nitro compound - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Azacycle - Carboxylic acid derivative - Organic oxoazanium - Hydrocarbon derivative - Organoiodide - Organohalogen compound - Organonitrogen compound - Alkyl iodide - Organooxygen compound - Amine - Carbonyl group - Organic nitrogen compound - Alkyl halide - Organic oxide - Organic oxygen compound - Organopnictogen compound - Aromatic heteropolycyclic compound
• Beschreibung: This compound belongs to the class of organic compounds known as benzoxadiazoles. These are organic compounds containing a benzene fused to an oxadiazole ring (a five-membered ring with two carbon atoms, one nitrogen atom, and one oxygen atom).
• 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

Chemische und physikalische Eigenschaften

• Empfindlichkeit: Light sensitive
• Molekulargewicht: 419.180 g/mol
• XLogP3: 1.300
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 5
• Exact Mass: 419.009 Da
• Monoisotopic Mass: 419.009 Da
• Topological Polar Surface Area: 108.000 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 421.000
• 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