Brodimoprim - Moligand™ , CAS No.56518-41-3

CAS: 56518-41-3 Cat. No.: B338816 Fórmula: C₁₃H₁₅BrN₄O₂ Peso molecular: 339.19

GRADE & PURITY Moligand™

Synonyms

BRODIMOPRIM [MART.] | Brodimoprimum [INN-Latin] | Ro-10-5970 | FT-0663605 | SCHEMBL49613 | BDBM50027970 | 5-(3,5-Dimethoxy-4-bromobenzyl)-2,4-diaminopyrimidine | MS-25161 | Brodimoprim (INN) | DTXSID20205070 | BRODIMOPRIM [MI] | 5-25-13-00394 (Beilstein H

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Sinónimos

BRODIMOPRIM [MART.] | Brodimoprimum [INN-Latin] | Ro-10-5970 | FT-0663605 | SCHEMBL49613 | BDBM50027970 | 5-(3,5-Dimethoxy-4-bromobenzyl)-2,4-diaminopyrimidine | MS-25161 | Brodimoprim (INN) | DTXSID20205070 | BRODIMOPRIM [MI] | 5-25-13-00394 (Beilstein H

Especificações e pureza

Moligand™

Condições de armazenamento de armazenamento

Store at -20°C

Enviado em

Ice chest + Ice pads

Este produto requer transporte de cadeia fria. Serviços terrestres e outros serviços econômicos não estão disponíveis.

Grau

Moligand™

Nomes e identificadores

• Sorrisos canónicos: COC1=CC(=CC(=C1Br)OC)CC2=CN=C(N=C2N)N
• IUPAC Name: 5-[(4-bromo-3,5-dimethoxyphenyl)methyl]pyrimidine-2,4-diamine
• InChIKey: BFCRRLMMHNLSCP-UHFFFAOYSA-N
• INCHI: 1S/C13H15BrN4O2/c1-19-9-4-7(5-10(20-2)11(9)14)3-8-6-17-13(16)18-12(8)15/h4-6H,3H2,1-2H3,(H4,15,16,17,18)
• SMILES isoméricas: COC1=CC(=CC(=C1Br)OC)CC2=CN=C(N=C2N)N
• Peso molecular: 339.19
• Reaxy-Rn: 760113
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=760113&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Classe Benzene and substituted derivatives
      • Subclass Methoxybenzenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: Benzene and substituted derivatives
• Subclass: Methoxybenzenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Dimethoxybenzenes
• Alternative Parents: Phenoxy compounds Anisoles Bromobenzenes Alkyl aryl ethers Imidolactams Hydropyrimidines Aryl bromides Heteroaromatic compounds Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organobromides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: M-dimethoxybenzene - Dimethoxybenzene - Phenoxy compound - Anisole - Phenol ether - Alkyl aryl ether - Bromobenzene - Halobenzene - Aryl bromide - Aryl halide - Imidolactam - Pyrimidine - Hydropyrimidine - Heteroaromatic compound - Azacycle - Ether - Organoheterocyclic compound - Organooxygen compound - Organic oxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Organopnictogen compound - Organohalogen compound - Organobromide - Organonitrogen compound - Aromatic heteromonocyclic compound
• Descrição: This compound belongs to the class of organic compounds known as dimethoxybenzenes. These are organic aromatic compounds containing a monocyclic benzene moiety carrying exactly two methoxy groups.
• 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

Alvos associados (humanos)

DHFR Tclin Dihydrofolate reductase (3072 Activities)

Discover Target: DHFR

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Alvos associados (não humanos)

Escherichia coli (133304 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mecanismos de ação

Propriedades químicas e físicas

• Ponto de fusão (°C): 227-229° C
• Peso molecular: 339.190 g/mol
• XLogP3: 2.000
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 4
• Exact Mass: 338.038 Da
• Monoisotopic Mass: 338.038 Da
• Topological Polar Surface Area: 96.300 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 296.000
• 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

Perguntas frequentes

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 ?20 °C. Freezer storage is required to maintain the specified shelf life.

How is this product shipped?

This product ships in an insulated container with ice pads. Unpack on arrival and transfer it to the storage condition stated above.

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

The CAS Number is 56518-41-3, the molecular formula is C13H15BrN4O2, and the molecular weight is 339.19 g/mol. InChIKey BFCRRLMMHNLSCP-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.