3347-99-7,MFCD09878876
Catalog No.:AA00CKSI

3347-99-7 | 4-Methylisophthalic acid

Pack Size
Purity
Availability
Price(USD)
Quantity
  
100mg
95%
in stock  
$20.00   $14.00
- +
250mg
95%
in stock  
$43.00   $30.00
- +
  • Technical Information
  • Properties
  • Downstream Synthesis Route
  • Literature
  • Request for Quotation
  • Download SDS
Technical Information
Catalog Number:
AA00CKSI
Chemical Name:
4-Methylisophthalic acid
CAS Number:
3347-99-7
Molecular Formula:
C9H8O4
Molecular Weight:
180.1574
MDL Number:
MFCD09878876
SMILES:
OC(=O)c1ccc(c(c1)C(=O)O)C
Properties
Properties
 
Form:
Solid  
MP:
299-303°C  
Storage:
Keep in dry area;Room Temperature;  

Computed Properties
 
Complexity:
224  
Covalently-Bonded Unit Count:
1  
Defined Atom Stereocenter Count:
0  
Defined Bond Stereocenter Count:
0  
Formal Charge:
0  
Heavy Atom Count:
13  
Hydrogen Bond Acceptor Count:
4  
Hydrogen Bond Donor Count:
2  
Isotope Atom Count:
0  
Rotatable Bond Count:
2  
Undefined Atom Stereocenter Count:
0  
Undefined Bond Stereocenter Count:
0  
XLogP3:
2  

Downstream Synthesis Route

[1]Claus[ChemischeBerichte,1886,vol.19,p.233][JournalfuerPraktischeChemie(Leipzig),1892,vol.<2>46,p.485Anm.]Claus;Wollner[ChemischeBerichte,1885,vol.18,p.1858,1859]

[2]Claus[ChemischeBerichte,1886,vol.19,p.233][JournalfuerPraktischeChemie(Leipzig),1892,vol.<2>46,p.485Anm.]Claus;Wollner[ChemischeBerichte,1885,vol.18,p.1858,1859]

[3]Claus[ChemischeBerichte,1886,vol.19,p.233][JournalfuerPraktischeChemie(Leipzig),1892,vol.<2>46,p.485Anm.]Claus;Wollner[ChemischeBerichte,1885,vol.18,p.1858,1859]

[1]Claus[JournalfurpraktischeChemie(Leipzig1954),1892,vol.<2>46,p.481Anm.]Claus[ChemischeBerichte,1886,vol.19,p.233][JournalfuerPraktischeChemie(Leipzig),1892,vol.<2>46,p.485Anm.]

[2]Claus[JournalfurpraktischeChemie(Leipzig1954),1892,vol.<2>46,p.481Anm.]Nightingale;Shackelford[JournaloftheAmericanChemicalSociety,1956,vol.78,p.133]Malinowskii;Barabaschowa[ZhurnalObshcheiKhimii,1949,vol.19,p.2088,2089][Chem.Abstr.,1950,p.3939]Claus[ChemischeBerichte,1886,vol.19,p.233][JournalfuerPraktischeChemie(Leipzig),1892,vol.<2>46,p.485Anm.]

[1]Anzalone,Luigi;Hirsch,JerryA.[JournalofOrganicChemistry,1985,vol.50,#12,p.2128-2133]

[2]Wagner-Jauregg;Helmert[ChemischeBerichte,1938,vol.71,p.2535,2543]

[3]CurrentPatentAssignee:AMGENINC-WO2006/116157,2006,A2Locationinpatent:Page/Pagecolumn87-88

[4]Fischer,Stefan;Wentsch,HeikeK.;Mayer-Wrangowski,SvenjaC.;Zimmermann,Markus;Bauer,SilkeM.;Storch,Kirsten;Niess,Raimund;Koeberle,SolveighC.;Grütter,Christian;Boeckler,FrankM.;Rauh,Daniel;Laufer,StefanA.[JournalofMedicinalChemistry,2013,vol.56,#1,p.241-253]

[1]Egbertson;Hartman;Gould;Bednar;Bednar;Cook;Gaul;Holahan;Libby;LynchJr.;Lynch;Sitko;Stranieri;Vassallo[BioorganicandMedicinalChemistryLetters,1996,vol.6,#21,p.2519-2524]

[2]Walter,NiklasM.;Wentsch,HeikeK.;Bührmann,Mike;Bauer,SilkeM.;Döring,Eva;Mayer-Wrangowski,Svenja;Sievers-Engler,Adrian;Willemsen-Seegers,Nicole;Zaman,Guido;Buijsman,Rogier;Lämmerhofer,Michael;Rauh,Daniel;Laufer,StefanA.[JournalofMedicinalChemistry,2017,vol.60,#19,p.8027-8054]

[3]CurrentPatentAssignee:KOREAINSTITUTEOFSCIENCEANDTECHNOLOGY-WO2010/5148,2010,A2Locationinpatent:Page/Pagecolumn15

[4]CurrentPatentAssignee:KOREAINSTITUTEOFSCIENCEANDTECHNOLOGY-US2010/4286,2010,A1Locationinpatent:Page/Pagecolumn6

[5]CurrentPatentAssignee:ARAXESPHARMALLC-WO2018/68017,2018,A1Locationinpatent:Page/Pagecolumn141;142

[6]Fissekis,J.D.;Sweet,F.[JournalofOrganicChemistry,1973,vol.38,#11,p.1963-1970]

[7]Strauss,M.J.etal.[JournaloftheAmericanChemicalSociety,1968,vol.90,#13,p.3473-3478]

[8]Fischer,Stefan;Wentsch,HeikeK.;Mayer-Wrangowski,SvenjaC.;Zimmermann,Markus;Bauer,SilkeM.;Storch,Kirsten;Niess,Raimund;Koeberle,SolveighC.;Grütter,Christian;Boeckler,FrankM.;Rauh,Daniel;Laufer,StefanA.[JournalofMedicinalChemistry,2013,vol.56,#1,p.241-253]

[9]Pedreira,JúliaG.B.;Nahidino,Philipp;Kudolo,Mark;Pantsar,Tatu;Berger,Benedict-Tilman;Forster,Michael;Knapp,Stefan;Laufer,Stefan;Barreiro,EliezerJ.[JournalofMedicinalChemistry,2020,vol.63,#13,p.7347-7354]

[10]CurrentPatentAssignee:SYNOVOGMBH-WO2021/38292,2021,A1Locationinpatent:Page/Pagecolumn7;12;13;14

[1]Anzalone,Luigi;Hirsch,JerryA.[JournalofOrganicChemistry,1985,vol.50,#12,p.2128-2133]

Literature

Title: Synthesis of OSW-1 analogues and a dimer and their antitumor activities.

Journal: Bioorganic & medicinal chemistry letters 20010820

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SDS
Historical Records
Tags:3347-99-7 Molecular Formula|3347-99-7 MDL|3347-99-7 SMILES|3347-99-7 4-Methylisophthalic acid
Catalog No.: AA00CKSI
3347-99-7,MFCD09878876
3347-99-7 | 4-Methylisophthalic acid
Pack Size: 100mg
Purity: 95%
in stock
$20.00 $14.00
Pack Size: 250mg
Purity: 95%
in stock
$43.00 $30.00
Quantity
- +
Add to Card
Order Now
bulk Quotation Request
Technical Information
Catalog Number: AA00CKSI
Chemical Name: 4-Methylisophthalic acid
CAS Number: 3347-99-7
Molecular Formula: C9H8O4
Molecular Weight: 180.1574
MDL Number: MFCD09878876
SMILES: OC(=O)c1ccc(c(c1)C(=O)O)C
Properties
Form: Solid  
MP: 299-303°C  
Storage: Keep in dry area;Room Temperature;  
Complexity: 224  
Covalently-Bonded Unit Count: 1  
Defined Atom Stereocenter Count: 0  
Defined Bond Stereocenter Count: 0  
Formal Charge: 0  
Heavy Atom Count: 13  
Hydrogen Bond Acceptor Count: 4  
Hydrogen Bond Donor Count: 2  
Isotope Atom Count: 0  
Rotatable Bond Count: 2  
Undefined Atom Stereocenter Count: 0  
Undefined Bond Stereocenter Count: 0  
XLogP3: 2  
Downstream Synthesis Route
2142-73-6    3347-99-7 

[1]Claus[ChemischeBerichte,1886,vol.19,p.233][JournalfuerPraktischeChemie(Leipzig),1892,vol.<2>46,p.485Anm.]Claus;Wollner[ChemischeBerichte,1885,vol.18,p.1858,1859]

[2]Claus[ChemischeBerichte,1886,vol.19,p.233][JournalfuerPraktischeChemie(Leipzig),1892,vol.<2>46,p.485Anm.]Claus;Wollner[ChemischeBerichte,1885,vol.18,p.1858,1859]

[3]Claus[ChemischeBerichte,1886,vol.19,p.233][JournalfuerPraktischeChemie(Leipzig),1892,vol.<2>46,p.485Anm.]Claus;Wollner[ChemischeBerichte,1885,vol.18,p.1858,1859]

1202-08-0    3347-99-7 

[1]Claus[JournalfurpraktischeChemie(Leipzig1954),1892,vol.<2>46,p.481Anm.]Claus[ChemischeBerichte,1886,vol.19,p.233][JournalfuerPraktischeChemie(Leipzig),1892,vol.<2>46,p.485Anm.]

[2]Claus[JournalfurpraktischeChemie(Leipzig1954),1892,vol.<2>46,p.481Anm.]Nightingale;Shackelford[JournaloftheAmericanChemicalSociety,1956,vol.78,p.133]Malinowskii;Barabaschowa[ZhurnalObshcheiKhimii,1949,vol.19,p.2088,2089][Chem.Abstr.,1950,p.3939]Claus[ChemischeBerichte,1886,vol.19,p.233][JournalfuerPraktischeChemie(Leipzig),1892,vol.<2>46,p.485Anm.]

1943-88-0    3347-99-7 

[1]Anzalone,Luigi;Hirsch,JerryA.[JournalofOrganicChemistry,1985,vol.50,#12,p.2128-2133]

[2]Wagner-Jauregg;Helmert[ChemischeBerichte,1938,vol.71,p.2535,2543]

[3]CurrentPatentAssignee:AMGENINC-WO2006/116157,2006,A2Locationinpatent:Page/Pagecolumn87-88

[4]Fischer,Stefan;Wentsch,HeikeK.;Mayer-Wrangowski,SvenjaC.;Zimmermann,Markus;Bauer,SilkeM.;Storch,Kirsten;Niess,Raimund;Koeberle,SolveighC.;Grütter,Christian;Boeckler,FrankM.;Rauh,Daniel;Laufer,StefanA.[JournalofMedicinalChemistry,2013,vol.56,#1,p.241-253]

67-56-1    3347-99-7    23038-61-1 

[1]Egbertson;Hartman;Gould;Bednar;Bednar;Cook;Gaul;Holahan;Libby;LynchJr.;Lynch;Sitko;Stranieri;Vassallo[BioorganicandMedicinalChemistryLetters,1996,vol.6,#21,p.2519-2524]

[2]Walter,NiklasM.;Wentsch,HeikeK.;Bührmann,Mike;Bauer,SilkeM.;Döring,Eva;Mayer-Wrangowski,Svenja;Sievers-Engler,Adrian;Willemsen-Seegers,Nicole;Zaman,Guido;Buijsman,Rogier;Lämmerhofer,Michael;Rauh,Daniel;Laufer,StefanA.[JournalofMedicinalChemistry,2017,vol.60,#19,p.8027-8054]

[3]CurrentPatentAssignee:KOREAINSTITUTEOFSCIENCEANDTECHNOLOGY-WO2010/5148,2010,A2Locationinpatent:Page/Pagecolumn15

[4]CurrentPatentAssignee:KOREAINSTITUTEOFSCIENCEANDTECHNOLOGY-US2010/4286,2010,A1Locationinpatent:Page/Pagecolumn6

[5]CurrentPatentAssignee:ARAXESPHARMALLC-WO2018/68017,2018,A1Locationinpatent:Page/Pagecolumn141;142

[6]Fissekis,J.D.;Sweet,F.[JournalofOrganicChemistry,1973,vol.38,#11,p.1963-1970]

[7]Strauss,M.J.etal.[JournaloftheAmericanChemicalSociety,1968,vol.90,#13,p.3473-3478]

[8]Fischer,Stefan;Wentsch,HeikeK.;Mayer-Wrangowski,SvenjaC.;Zimmermann,Markus;Bauer,SilkeM.;Storch,Kirsten;Niess,Raimund;Koeberle,SolveighC.;Grütter,Christian;Boeckler,FrankM.;Rauh,Daniel;Laufer,StefanA.[JournalofMedicinalChemistry,2013,vol.56,#1,p.241-253]

[9]Pedreira,JúliaG.B.;Nahidino,Philipp;Kudolo,Mark;Pantsar,Tatu;Berger,Benedict-Tilman;Forster,Michael;Knapp,Stefan;Laufer,Stefan;Barreiro,EliezerJ.[JournalofMedicinalChemistry,2020,vol.63,#13,p.7347-7354]

[10]CurrentPatentAssignee:SYNOVOGMBH-WO2021/38292,2021,A1Locationinpatent:Page/Pagecolumn7;12;13;14

64-17-5    3347-99-7    96259-57-3 

[1]Anzalone,Luigi;Hirsch,JerryA.[JournalofOrganicChemistry,1985,vol.50,#12,p.2128-2133]

Literature fold

Title: Synthesis of OSW-1 analogues and a dimer and their antitumor activities.

Journal: Bioorganic & medicinal chemistry letters20010820

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