Lot numbers can be found on the outside label of a product:
Methyl 3,5-diaminobenzoate
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CAS No. 1949-55-9
- Cat. No. CS-0149002
- Purity≥96%
- MDL No.MFCD00041433
*For research and further manufacturing use only, not for direct human use.
Structure of 1949-55-9
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General Information
- CAS No. 1949-55-9
- Cat. No. CS-0149002
- Purity ≥96%
- MDL No. MFCD00041433
- Storage 4°C, protect from light
- Shipping Room temperature in continental US; may vary elsewhere.
- Molecular Formula C₈H₁₀N₂O₂
- Molecular Weight 166.18
- Synonym(s) None
- SMILES O=C(OC)C1=CC(N)=CC(N)=C1
Description
Methyl 3,5-diaminobenzoate features two amino groups positioned meta to each other on a methyl ester-substituted benzene ring. This electron-rich scaffold enables direct incorporation into peptide-like architectures and facilitates conjugation workflows under mild conditions. The compound exhibits enhanced solubility in polar organic solvents and stability during standard synthetic manipulations.
Application
Methyl 3,5-diaminobenzoate serves as a versatile building block in medicinal chemistry, enabling the synthesis of substituted benzimidazoles, benzoxazoles, and other heterocyclic scaffolds via condensation and cyclization reactions. Its two strategically positioned amino groups facilitate selective functionalization and orthogonally protected derivatization, while the methyl ester group supports facile hydrolysis or coupling reactions. The compound exhibits good bench stability and is compatible with standard purification methods, making it well-suited for iterative synthesis workflows in API development.
Synthesis
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Route1
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67-56-1 -
In-stock
535-87-5 - ~95%
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In-stock
1949-55-9
References
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Kraft, Arno; Osterod, Frank Journal of the Chemical Society - Perkin Transactions 1, 1998 , # 6 p. 1019 - 1025
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Route2
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In-stock
535-87-5
- ~59%
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In-stock
1949-55-9
References
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Mitsui Chemicals, Inc. Patent: US5852011 A1, 1998 ;
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Route3
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In-stock
23218-93-1 - ~98%
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In-stock
1949-55-9
References
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Kelly, Sean M.; Lipshutz, Bruce H. Organic Letters, 2014 , vol. 16, # 1 p. 98 - 101
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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 : H315-H319
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Precautionary Statements : P264-P280-P302+P352-P362+P364
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Quality Control
Computational Chemistry Data
- TPSA 78.34
- LogP 0.6376
- H_Acceptors 4
- H_Donors 2
- Rotatable_Bonds 1
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Key Words
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