Lot numbers can be found on the outside label of a product:
Methyl 4-amino-2-bromobenzoate
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CAS No. 98545-64-3
- Cat. No. CS-0041853
- Purity≥97%
- MDL No.MFCD00859376
*For research and further manufacturing use only, not for direct human use.
Structure of 98545-64-3
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General Information
- CAS No. 98545-64-3
- Cat. No. CS-0041853
- Purity ≥97%
- MDL No. MFCD00859376
- Storage 4°C, protect from light
- Shipping Room temperature in continental US; may vary elsewhere.
- Molecular Formula C₈H₈BrNO₂
- Molecular Weight 230.06
- Synonym(s) BENZOIC ACID, 4-AMINO-2-BROMO-, METHYL ESTER
- SMILES O=C(OC)C1=CC=C(N)C=C1Br
Description
Methyl 4-amino-2-bromobenzoate features a bromine substituent at the ortho position relative to the ester, enhancing electrophilic reactivity. The para-amino group provides a nucleophilic handle for further derivatization. This compound serves as a key intermediate in the synthesis of bioactive heterocycles and pharmaceutical scaffolds.
Application
Methyl 4-amino-2-bromobenzoate serves as a versatile building block in medicinal chemistry and synthetic organic chemistry. The molecule features a bromine substituent at the ortho position relative to the ester, enabling palladium-catalyzed cross-coupling reactions such as Suzuki, Stille, or Negishi couplings. The amino group provides a handle for acylation, diazotization, or direct functionalization, while the methyl ester is readily hydrolyzed or reduced. Its bench-stable nature and compatibility with diverse reaction conditions make it a practical intermediate for constructing complex heterocyclic scaffolds and API candidates.
Synthesis
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Route1
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In-stock
100959-22-6 - ~96%
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In-stock
98545-64-3
References
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Jung, Kwan-Young; Vanommeslaeghe, Kenno; Lanning, Maryanna E.; Yap, Jeremy L.; Gordon, Caryn; Wilder, Paul T.; Mackerell, Alexander D.; Fletcher, Steven Organic Letters, 2013 , vol. 15, # 13 p. 3234 - 3237
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Route2
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In-stock
100959-22-6
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7439-89-6 - ~95%
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In-stock
98545-64-3
References
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Liu, Gang; Szczepankiewicz, Bruce G.; Pei, Zhonghua; Xin, Zhili; Oost, Thorsten K.; Janowick, David A. Patent: US2002/35137 A1, 2002 ;
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Route3
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In-stock
16426-64-5 - ~%
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In-stock
98545-64-3
References
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Wu, Pu Hua; Meng, Qing Qing; Zhou, Hu Chen Chinese Chemical Letters, 2011 , vol. 22, # 12 p. 1411 - 1414
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Safety Information
Download SDS|
GHS Pictogram :
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GHS No : GHS07
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Signal Word : Warning
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UN#: N/A
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Class : N/A
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Packing Group : N/A
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Hazard Statements : H302-H315-H319-H335
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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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Quality Control
Computational Chemistry Data
- TPSA 52.32
- LogP 1.8179
- H_Acceptors 3
- H_Donors 1
- Rotatable_Bonds 1
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Key Words
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