Methyl 3,4-diamino-5-bromobenzoate

Name: Methyl 3,4-diamino-5-bromobenzoate
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CAS No. 1245643-11-1
Cat. No. CS-0109878
Purity≥97%
MDL No.MFCD18072579

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Type	HazMat Fee
Excepted Quantity	$0.00
FedEx Limited Quantities Ground	$0.00
Hazmat Ground shipping	$50.00+
Inaccessible (Haz class 6.1 or 9), Domestic	$68.00+
Accessible (Haz class 3, 4, 5 or 8), Domestic	$158.00+
Inaccessible (Haz class 6.1 or 9), International	$108.00+
Accessible (Haz class 3, 4, 5 or 8), International	$238.00+

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Methyl 3,4-diamino-5-bromobenzoate|CS-0109878

Structure of 1245643-11-1

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General Information

CAS No. 1245643-11-1
Cat. No. CS-0109878
Purity ≥97%
MDL No. MFCD18072579
Storage 4°C, protect from light
Shipping Room temperature in continental US; may vary elsewhere.
Molecular Formula C₈H₉BrN₂O₂
Molecular Weight 245.07
Synonym(s) Methyl 3-bromo-4,5-diaminobenzoate
SMILES O=C(OC)C1=CC(Br)=C(N)C(N)=C1

Description

Methyl 3,4-diamino-5-bromobenzoate features a brominated benzene core with strategically positioned amino and ester functionalities. The para-bromo substitution enhances electrophilic reactivity, while the ortho-diamino motif enables coordination in metal complexation. This compound serves as a key intermediate in the synthesis of bioactive heterocycles and functional materials, offering robust stability under standard bench conditions.

Application

Methyl 3,4-diamino-5-bromobenzoate serves as a versatile building block in medicinal chemistry and agrochemical synthesis, enabling the construction of substituted benzimidazoles, benzothiazoles, and other heterocyclic scaffolds. The molecule's dual amine functionalities and bromo substituent facilitate sequential cross-coupling, cyclization, and derivatization under standard reaction conditions. Its bench-stable nature and compatibility with diverse functional groups make it well-suited for multi-step synthetic sequences in API development.

Synthesis

Route1
- In-stock
  
  105655-17-2
- ~56%
- In-stock
  
  1245643-11-1
References
- PFIZER INC.; BAGLEY, Scott William; GRIFFITH, David Andrew; KUNG, Daniel Wei-Shung Patent: WO2011/58473 A1, 2011 ; Location in patent: Page/Page column 39; 40 ;

Safety Information

Download SDS

GHS Pictogram :	GHS No : GHS07
Signal Word : Warning	UN#: N/A
Class : N/A	Packing Group : N/A
Hazard Statements : H302-H315-H319-H335
Precautionary Statements : P261-P264-P270-P271-P280-P302+P352-P304+P340-P305+P351+P338-P330-P362+P364-P403+P233-P405-P501

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Computational Chemistry Data

TPSA 78.34
LogP 1.4001
H_Acceptors 4
H_Donors 2
Rotatable_Bonds 1

Other Classifications

Building Blocks Functional Group Bromide

Building Blocks Functional Group Ester

Building Blocks Skeleton Aromatic ring compounds Benzene compounds

Key Words

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Methyl 3,4-diamino-5-bromobenzoate

CAS No. 1245643-11-1

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