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

CAS: 56518-41-3 Cat. No.: B338816 分子式: C₁₃H₁₅BrN₄O₂ 分子量: 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

同義語

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

仕様と純度

Moligand™

保管条件

Store at -20°C

入荷

Ice chest + Ice pads

この製品は冷冷この冷このこの製品の運送が必要です。地上およびその他の経済サービスは利用できません。

等級

Moligand™

名前と識別子

カノニカル・スマイル

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)

異性体SMILES

COC1=CC(=CC(=C1Br)OC)CC2=CN=C(N=C2N)N

分子量

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
    • 分類 Benzene and substituted derivatives
      • Subclass Methoxybenzenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• 分類: 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
• 説明: 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

関連ターゲット（人間）

DHFR Tclin Dihydrofolate reductase (3072 Activities)

Discover Target: DHFR

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

関連ターゲット（非人間）

Escherichia coli (133304 Activities)

Explore this target

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

作用メカニズム

化学的性質と物理的性質

• 融点（°C）: 227-229° C
• 分子量: 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

よくある質問

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.