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

CAS: 56518-41-3 Cat. No.: B338816 Formula: C₁₃H₁₅BrN₄O₂ Molecular Weight: 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

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

Specifications & Purity

Moligand™

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

This product requires cold chain shipping. Ground and other economy services are not available.

Grade

Moligand™

Names and Identifiers

• Canonical Smiles: 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)
• Isomeric SMILES: COC1=CC(=CC(=C1Br)OC)CC2=CN=C(N=C2N)N
• Molecular Weight: 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
    • Class Benzene and substituted derivatives
      • Subclass Methoxybenzenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: 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
• Description: 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

Associated Targets(Human)

DHFR Tclin Dihydrofolate reductase (3072 Activities)

Discover Target: DHFR

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

Associated Targets(non-human)

Escherichia coli (133304 Activities)

Explore this target

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

Mechanisms of Action

Chemical and Physical Properties

• Melt Point(°C): 227-229° C
• Molecular Weight: 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

Frequently Asked Questions

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.