Lot numbers can be found on the outside label of a product:
2-Methylisoquinolin-1(2H)-one
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CAS No. 4594-71-2
- Cat. No. CS-W009059
- Purity≥98%
- MDL No.MFCD00040275
*For research and further manufacturing use only, not for direct human use.
Structure of 4594-71-2
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General Information
- CAS No. 4594-71-2
- Cat. No. CS-W009059
- Purity ≥98%
- MDL No. MFCD00040275
- Storage Store at room temperature
- Shipping Room temperature in continental US; may vary elsewhere.
- Molecular Formula C₁₀H₉NO
- Molecular Weight 159.18
- Synonym(s) 2-Methyl-1(2H)-isoquinolinone; 2-Methyl-1(2H)-isoquinolone; 2-Methyl-1-isoquinolinone; 2-Methyl-1-isoquinolone; N-Methylisocarbostyril
- SMILES O=C1N(C)C=CC2=C1C=CC=C2
Description
2-Methylisoquinolin-1(2H)-one features a fused bicyclic core with a lactam functionality and a methyl substituent at the 2-position, imparting enhanced electron density and steric profile. This scaffold serves as a key structural motif in bioactive molecule design, offering improved metabolic stability and favorable binding interactions in medicinal chemistry applications.
Application
2-Methylisoquinolin-1(2H)-one serves as a versatile heterocyclic building block in medicinal chemistry, enabling efficient access to isoquinoline-based scaffolds. Its stability under standard reaction conditions and compatibility with diverse functional groups facilitate downstream derivatization via electrophilic substitution, palladium-catalyzed coupling, and reductive amination. The molecule functions as a key intermediate in the synthesis of bioactive compounds and offers predictable reactivity for bench-scale applications.
Synthesis
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Route1
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3947-77-1 - ~84%
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In-stock
4594-71-2
References
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Venkov; Statkova-Abeghe Tetrahedron, 1996 , vol. 52, # 4 p. 1451 - 1460
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Route2
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127787-23-9 - ~87%
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In-stock
4594-71-2
References
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Cuevas, J.-C.; Patil, P.; Snieckus, V. Tetrahedron Letters, 1989 , vol. 30, # 43 p. 5841 - 5844
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Route3
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In-stock
1612-65-3 - ~%
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In-stock
4594-71-2
References
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So, Man-Ho; Liu, Yungen; Ho, Chi-Ming; Che, Chi-Ming Chemistry - An Asian Journal, 2009 , vol. 4, # 10 p. 1551 - 1561
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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 22
- LogP 1.5385
- H_Acceptors 2
- H_Donors 0
- Rotatable_Bonds 0
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Key Words
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