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119516-86-8,MFCD03228548
Catalog No.:AA000IU5

119516-86-8 | 4-(2,5-Dimethylpyrrol-1-yl)benzonitrile

Pack Size
Purity
Availability
Price(USD)
Quantity
  
1g
95%
in stock  
$48.00   $34.00
- +
5g
95%
in stock  
$151.00   $106.00
- +
10g
95%
in stock  
$302.00   $212.00
- +
25g
95%
in stock  
$556.00   $389.00
- +
  • Technical Information
  • Properties
  • Downstream Synthesis Route
  • Literature
  • Request for Quotation
  • Download SDS
Technical Information
Catalog Number:
AA000IU5
Chemical Name:
4-(2,5-Dimethylpyrrol-1-yl)benzonitrile
CAS Number:
119516-86-8
Molecular Formula:
C13H12N2
Molecular Weight:
196.2478
MDL Number:
MFCD03228548
SMILES:
N#Cc1ccc(cc1)n1c(C)ccc1C
Properties
Properties
 
BP:
345.9°C at 760 mmHg  
Form:
Solid  
MP:
110 °C  
Storage:
Keep in dry area;Room Temperature;  

Computed Properties
 
Complexity:
247  
Covalently-Bonded Unit Count:
1  
Defined Atom Stereocenter Count:
0  
Defined Bond Stereocenter Count:
0  
Formal Charge:
0  
Heavy Atom Count:
15  
Hydrogen Bond Acceptor Count:
1  
Hydrogen Bond Donor Count:
0  
Isotope Atom Count:
0  
Rotatable Bond Count:
1  
Undefined Atom Stereocenter Count:
0  
Undefined Bond Stereocenter Count:
0  
XLogP3:
2.8  

Downstream Synthesis Route

[1]Nguyen,HaiTruong;ThuyNguyen,LinhHo;LeHoangDoan,Tan;Tran,PhuongHoang[RSCAdvances,2019,vol.9,#16,p.9093-9098]

[2]CurrentPatentAssignee:YUMANITYTHERAPEUTICSINC-WO2020/6269,2020,A1Locationinpatent:Page/Pagecolumn134-135

[3]CurrentPatentAssignee:YUMANITYTHERAPEUTICSINC;PROTEOSTASISTHERAPEUTICSFEM-WO2020/6296,2020,A1Locationinpatent:Page/Pagecolumn197-198

[4]Locationinpatent:experimentalpartRahmatpour,Ali[JournalofOrganometallicChemistry,2012,vol.712,p.15-19]

[5]TruongNguyen,Hai;NguyenChau,Duy-Khiem;Tran,PhuongHoang[NewJournalofChemistry,2017,vol.41,#21,p.12481-12489]

[6]CurrentPatentAssignee:ALPINEANDROSCIENCES-WO2019/152731,2019,A1Locationinpatent:Paragraph0227-0228

[7]Locationinpatent:experimentalpartAghapoor,Kioumars;Ebadi-Nia,Leila;Mohsenzadeh,Farshid;MohebiMorad,Mina;Balavar,Yadollah;Darabi,HosseinReza[JournalofOrganometallicChemistry,2012,vol.708-709,p.25-30]

[8]Nguyen,HaiTruong;Ngo,DungKimThi;Chau,KhiemDuyNguyen;Tran,PhuongHoang[OrganicPreparationsandProceduresInternational,2021,vol.53,#2,p.157-165]

[9]Touitou,Meir;Manetti,Fabrizio;Ribeiro,CamilaMaringolo;Pavan,FernandoRogerio;Scalacci,Nicolò;Zrebna,Katarina;Begum,Neelu;Semenya,Dorothy;Gupta,Antima;Bhakta,Sanjib;Mchugh,TimothyD.;Senderowitz,Hanoch;Kyriazi,Melina;Castagnolo,Daniele[ACSMedicinalChemistryLetters,2020,vol.11,#5,p.638-644]

Literature
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SDS
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Tags:119516-86-8 Molecular Formula|119516-86-8 MDL|119516-86-8 SMILES|119516-86-8 4-(2,5-Dimethylpyrrol-1-yl)benzonitrile
Catalog No.: AA000IU5
119516-86-8,MFCD03228548
119516-86-8 | 4-(2,5-Dimethylpyrrol-1-yl)benzonitrile
Pack Size： 1g
Purity： 95%
in stock
$48.00 $34.00
Pack Size： 5g
Purity： 95%
in stock
$151.00 $106.00
Pack Size： 10g
Purity： 95%
in stock
$302.00 $212.00
Pack Size： 25g
Purity： 95%
in stock
$556.00 $389.00
Quantity
- +
Add to Card
Order Now
bulk Quotation Request
Technical Information
Catalog Number: AA000IU5
Chemical Name: 4-(2,5-Dimethylpyrrol-1-yl)benzonitrile
CAS Number: 119516-86-8
Molecular Formula: C13H12N2
Molecular Weight: 196.2478
MDL Number: MFCD03228548
SMILES: N#Cc1ccc(cc1)n1c(C)ccc1C
Properties
BP: 345.9°C at 760 mmHg  
Form: Solid  
MP: 110 °C  
Storage: Keep in dry area;Room Temperature;  
Complexity: 247  
Covalently-Bonded Unit Count: 1  
Defined Atom Stereocenter Count: 0  
Defined Bond Stereocenter Count: 0  
Formal Charge: 0  
Heavy Atom Count: 15  
Hydrogen Bond Acceptor Count: 1  
Hydrogen Bond Donor Count: 0  
Isotope Atom Count: 0  
Rotatable Bond Count: 1  
Undefined Atom Stereocenter Count: 0  
Undefined Bond Stereocenter Count: 0  
XLogP3: 2.8  
Downstream Synthesis Route
110-13-4    873-74-5    119516-86-8 

[1]Nguyen,HaiTruong;ThuyNguyen,LinhHo;LeHoangDoan,Tan;Tran,PhuongHoang[RSCAdvances,2019,vol.9,#16,p.9093-9098]

[2]CurrentPatentAssignee:YUMANITYTHERAPEUTICSINC-WO2020/6269,2020,A1Locationinpatent:Page/Pagecolumn134-135

[3]CurrentPatentAssignee:YUMANITYTHERAPEUTICSINC;PROTEOSTASISTHERAPEUTICSFEM-WO2020/6296,2020,A1Locationinpatent:Page/Pagecolumn197-198

[4]Locationinpatent:experimentalpartRahmatpour,Ali[JournalofOrganometallicChemistry,2012,vol.712,p.15-19]

[5]TruongNguyen,Hai;NguyenChau,Duy-Khiem;Tran,PhuongHoang[NewJournalofChemistry,2017,vol.41,#21,p.12481-12489]

[6]CurrentPatentAssignee:ALPINEANDROSCIENCES-WO2019/152731,2019,A1Locationinpatent:Paragraph0227-0228

[7]Locationinpatent:experimentalpartAghapoor,Kioumars;Ebadi-Nia,Leila;Mohsenzadeh,Farshid;MohebiMorad,Mina;Balavar,Yadollah;Darabi,HosseinReza[JournalofOrganometallicChemistry,2012,vol.708-709,p.25-30]

[8]Nguyen,HaiTruong;Ngo,DungKimThi;Chau,KhiemDuyNguyen;Tran,PhuongHoang[OrganicPreparationsandProceduresInternational,2021,vol.53,#2,p.157-165]

[9]Touitou,Meir;Manetti,Fabrizio;Ribeiro,CamilaMaringolo;Pavan,FernandoRogerio;Scalacci,Nicolò;Zrebna,Katarina;Begum,Neelu;Semenya,Dorothy;Gupta,Antima;Bhakta,Sanjib;Mchugh,TimothyD.;Senderowitz,Hanoch;Kyriazi,Melina;Castagnolo,Daniele[ACSMedicinalChemistryLetters,2020,vol.11,#5,p.638-644]

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