Isouron - 100μg/mL in Acetonitrile , CAS No.55861-78-4

CAS: 55861-78-4 Cat. No.: I694001 分子式: C₁₀H₁₇N₃O₂ 分子量: 211.26 EC番号: 611-325-8 PubChem CID: 41648

GRADE & PURITY 100μg/mL in Acetonitrile

Storage

Room temperature

Specifications

仕様と純度

100μg/mL in Acetonitrile

保管条件

Room temperature

製品の性質

ALogP

1.6

名前と識別子

カノニカル・スマイル

CC(C)(C)C1=CC(=NO1)NC(=O)N(C)C

IUPAC Name

3-(5-tert-butyl-1,2-oxazol-3-yl)-1,1-dimethylurea

InChIKey

JLLJHQLUZAKJFH-UHFFFAOYSA-N

INCHI

1S/C10H17N3O2/c1-10(2,3)7-6-8(12-15-7)11-9(14)13(4)5/h6H,1-5H3,(H,11,12,14)

異性体SMILES

CC(C)(C)C1=CC(=NO1)NC(=O)N(C)C

PubChem CID

41648

分子量

211.26

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • 分類 Imidolactams

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• 分類: Imidolactams
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Imidolactams
• Alternative Parents: Isoxazoles Heteroaromatic compounds Ureas Oxacyclic compounds Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Imidolactam - Azole - Isoxazole - Heteroaromatic compound - Carbonic acid derivative - Urea - Oxacycle - Azacycle - Organopnictogen compound - Organic nitrogen compound - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Carbonyl group - Organic oxide - Hydrocarbon derivative - Aromatic heteromonocyclic compound
• 説明: This compound belongs to the class of organic compounds known as imidolactams. These are cyclic organooxygen compounds containing the structure RC(=N)N where the central carbon atom and one of the linked nitrogen atoms are part of the same ring( R here is an organyl group). They can also be viewed as analogs of lactams where the oxygen atom is replaced by a nitrogen atom.
• External Descriptors: Urea herbicides

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

化学的性質と物理的性質

• 分子量: 211.260 g/mol
• XLogP3: 1.600
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 211.132 Da
• Monoisotopic Mass: 211.132 Da
• Topological Polar Surface Area: 58.400 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 235.000
• 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

よくある質問

How should this product be stored?

Store at room temperature.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 55861-78-4, the molecular formula is C10H17N3O2, and the molecular weight is 211.26 g/mol. InChIKey JLLJHQLUZAKJFH-UHFFFAOYSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.