imexon - Moligand™ , CAS No.59643-91-3

CAS: 59643-91-3 Cat. No.: I611039 PubChem CID: 68791

GRADE & PURITY Moligand™

Synonyms

4-CHLORO-(ALPHA-PHENYL)-CINNAMICACID | Tox21_112779 | NCI60_002705 | 4-Imino-1,3-diazabicyclo-[3.1.0]-hexan-2-one | 4-Imino-1,3-diazabicyclo-[3.1.0]hexan-2-one | Imexon (USAN/INN) | NSC714597 | NSC-714597 | SCHEMBL154584 | CAS-59643-91-3 | MLS002702958 |

Storage

Room temperature

Specifications

Sinonimi

4-CHLORO-(ALPHA-PHENYL)-CINNAMICACID | Tox21_112779 | NCI60_002705 | 4-Imino-1,3-diazabicyclo-[3.1.0]-hexan-2-one | 4-Imino-1,3-diazabicyclo-[3.1.0]hexan-2-one | Imexon (USAN/INN) | NSC714597 | NSC-714597 | SCHEMBL154584 | CAS-59643-91-3 | MLS002702958 |

Specifiche e purezza

Moligand™

Condizioni di conservazione di stoccaggio

Room temperature

Grado

Moligand™

Nomi e identificatori

• Sorrisi canonici: NC1=NC(=O)N2C1C2
• IUPAC Name: 4-amino-1,3-diazabicyclo[3.1.0]hex-3-en-2-one
• InChIKey: BIXBBIPTYBJTRY-UHFFFAOYSA-N
• INCHI: 1S/C4H5N3O/c5-3-2-1-7(2)4(8)6-3/h2H,1H2,(H2,5,6,8)
• Isomeri SMILES: C1C2N1C(=O)N=C2N
• PubChem CID: 68791

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Classe Diazines
      • Subclass Pyrimidines and pyrimidine derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Classe: Diazines
• Subclass: Pyrimidines and pyrimidine derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Pyrimidones
• Alternative Parents: Hydropyrimidines Imidazolines Organic carbonic acids and derivatives Propargyl-type 1,3-dipolar organic compounds Carboximidamides Carboxamidines Aziridines Azacyclic compounds Organopnictogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic heteropolycyclic compounds
• Substituents: Pyrimidone - Hydropyrimidine - 1,2,5,6-tetrahydropyrimidine - 3-imidazoline - Carbonic acid derivative - Amidine - Aziridine - Carboxylic acid amidine - Carboximidamide - Propargyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Azacycle - Organic oxide - Organopnictogen compound - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - Carbonyl group - Organic nitrogen compound - Organic oxygen compound - Aliphatic heteropolycyclic compound
• Descrizione: This compound belongs to the class of organic compounds known as pyrimidones. These are compounds that contain a pyrimidine ring, which bears a ketone. Pyrimidine is a 6-membered ring consisting of four carbon atoms and two nitrogen centers at the 1- and 3- ring positions.
• 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

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Meccanismi d'azione

Proprietà chimiche e fisiche

• Peso molecolare: 111.100 g/mol
• XLogP3: -1.400
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 0
• Exact Mass: 111.043 Da
• Monoisotopic Mass: 111.043 Da
• Topological Polar Surface Area: 58.500 Ų
• Heavy Atom Count: 8
• Formal Charge: 0
• Complexity: 186.000
• 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: 1

Domande frequenti

What is Moligand??

Moligand? is one of Aladdin Scientific's premium product lines, formulated for high-purity applications across multiple workflows. Compared to standard grades in the same workflow, Moligand? products typically offer tighter specifications, more rigorous QC, and stronger lot-to-lot consistency.

How should this product be stored?

Store at room temperature.

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

The CAS Number is 59643-91-3. InChIKey BIXBBIPTYBJTRY-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.