Colestilan , CAS No.95522-45-5

CAS: 95522-45-5 Cat. No.: C1263996 Summenformel: (C4H6N2.C3H5ClO)x PubChem CID: 65840

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Specifications

Storage

Store at -20°C

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Ice chest + Ice pads

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

Namen und Kennungen

• Kanonisches Lächeln: CC1=NC=CN1.C1C(O1)CCl
• IUPAC Name: 2-(chloromethyl)oxirane;2-methyl-1H-imidazole
• InChIKey: DEMLYXMVPJAVFU-UHFFFAOYSA-N
• INCHI: 1S/C4H6N2.C3H5ClO/c1-4-5-2-3-6-4;4-1-3-2-5-3/h2-3H,1H3,(H,5,6);3H,1-2H2
• Isomere SMILES: CC1=NC=CN1.C1C(O1)CCl
• PubChem CID: 65840

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Klasse Azoles
      • Subclass Imidazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Klasse: Azoles
• Subclass: Imidazoles
• Intermediate Tree Nodes: Not available
• Direct Parent: Imidazoles
• Alternative Parents: Heteroaromatic compounds Oxacyclic compounds Epoxides Dialkyl ethers Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organochlorides Hydrocarbon derivatives Alkyl chlorides
• Molecular Framework: Not available
• Substituents: Imidazole - Heteroaromatic compound - Dialkyl ether - Oxirane - Ether - Azacycle - Oxacycle - Organooxygen compound - Organonitrogen compound - Organochloride - Organohalogen compound - Organic nitrogen compound - Alkyl chloride - Alkyl halide - Organic oxygen compound - Hydrocarbon derivative - Organopnictogen compound - Aromatic heteromonocyclic compound
• Beschreibung: This compound belongs to the class of organic compounds known as imidazoles. These are compounds containing an imidazole ring, which is an aromatic five-member ring with two nitrogen atoms at positions 1 and 3, 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

Chemische und physikalische Eigenschaften

• Molekulargewicht: 174.630 g/mol
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 174.056 Da
• Monoisotopic Mass: 174.056 Da
• Topological Polar Surface Area: 41.200 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 82.700
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 2

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