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78064-96-7,MFCD07325398
Catalog No.:AA0055CR

78064-96-7 | 4-(Pyrrolidin-1-ylmethyl)benzonitrile hydrochloride

Pack Size
Purity
Availability
Price(USD)
Quantity
  
1g
95%
in stock  
$202.00   $142.00
- +
5g
95%
in stock  
$615.00   $430.00
- +
10g
95%
in stock  
$932.00 $653.00
  • Technical Information
  • Properties
  • Downstream Synthesis Route
  • Literature
  • Request for Quotation
  • Download SDS
Technical Information
Catalog Number:
AA0055CR
Chemical Name:
4-(Pyrrolidin-1-ylmethyl)benzonitrile hydrochloride
CAS Number:
78064-96-7
Molecular Formula:
C12H15ClN2
Molecular Weight:
222.7139
MDL Number:
MFCD07325398
SMILES:
N#Cc1ccc(cc1)CN1CCCC1.Cl
Properties
Computed Properties
 
Complexity:
214  
Covalently-Bonded Unit Count:
1  
Defined Atom Stereocenter Count:
0  
Defined Bond Stereocenter Count:
0  
Formal Charge:
0  
Heavy Atom Count:
14  
Hydrogen Bond Acceptor Count:
2  
Hydrogen Bond Donor Count:
0  
Isotope Atom Count:
0  
Rotatable Bond Count:
2  
Undefined Atom Stereocenter Count:
0  
Undefined Bond Stereocenter Count:
0  
XLogP3:
2  

Downstream Synthesis Route

[1]Gemma,Sandra;Camodeca,Caterina;Brindisi,Margherita;Brogi,Simone;Kukreja,Gagan;Kunjir,Sanil;Gabellieri,Emanuele;Lucantoni,Leonardo;Habluetzel,Annette;Taramelli,Donatella;Basilico,Nicoletta;Gualdani,Roberta;Tadini-Buoninsegni,Francesco;Bartolommei,Gianluca;Moncelli,MariaRosa;Martin,RowenaE.;Summers,RobertL.;Lamponi,Stefania;Savini,Luisa;Fiorini,Isabella;Valoti,Massimo;Novellino,Ettore;Campiani,Giuseppe;Butini,Stefania[JournalofMedicinalChemistry,2012,vol.55,#23,p.10387-10404]

[2]CurrentPatentAssignee:INNOVSTONETHERAPEUTICS-WO2022/161420,2022,A1Locationinpatent:Page/Pagecolumn57

[3]CurrentPatentAssignee:ELILILLY&CO-WO2007/28083,2007,A2Locationinpatent:Page/Pagecolumn92-93

[4]CurrentPatentAssignee:ASTRAZENECAPLC-US6777561,2004,B1Locationinpatent:Pagecolumn34

78064-96-7    611-73-4   
4-((3-benzoyl-1H-pyrrol-1-yl)methyl)benzonitrile 

[1]Shi,Xiaonan;Chen,Xi;Wang,Muhua;Zhang,Xinying;Fan,Xuesen[JournalofOrganicChemistry,2018,vol.83,#12,p.6524-6533]

[2]CurrentPatentAssignee:HENANNORMALUNIVERSITY-CN108503572,2018,ALocationinpatent:Paragraph0085-0087

[1]ChemSusChem,2019,vol.12,p.3801-3807

Literature

Title: Synthesis and SAR studies of 1,4-benzoxazine MenB inhibitors: novel antibacterial agents against Mycobacterium tuberculosis.

Journal: Bioorganic & medicinal chemistry letters 20101101

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SDS
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Tags:78064-96-7 Molecular Formula|78064-96-7 MDL|78064-96-7 SMILES|78064-96-7 4-(Pyrrolidin-1-ylmethyl)benzonitrile hydrochloride
Catalog No.: AA0055CR
78064-96-7,MFCD07325398
78064-96-7 | 4-(Pyrrolidin-1-ylmethyl)benzonitrile hydrochloride
Pack Size： 1g
Purity： 95%
in stock
$202.00 $142.00
Pack Size： 5g
Purity： 95%
in stock
$615.00 $430.00
Pack Size： 10g
Purity： 95%
in stock
$932.00 $653.00
Quantity
- +
Add to Card
Order Now
bulk Quotation Request
Technical Information
Catalog Number: AA0055CR
Chemical Name: 4-(Pyrrolidin-1-ylmethyl)benzonitrile hydrochloride
CAS Number: 78064-96-7
Molecular Formula: C12H15ClN2
Molecular Weight: 222.7139
MDL Number: MFCD07325398
SMILES: N#Cc1ccc(cc1)CN1CCCC1.Cl
Properties
Complexity: 214  
Covalently-Bonded Unit Count: 1  
Defined Atom Stereocenter Count: 0  
Defined Bond Stereocenter Count: 0  
Formal Charge: 0  
Heavy Atom Count: 14  
Hydrogen Bond Acceptor Count: 2  
Hydrogen Bond Donor Count: 0  
Isotope Atom Count: 0  
Rotatable Bond Count: 2  
Undefined Atom Stereocenter Count: 0  
Undefined Bond Stereocenter Count: 0  
XLogP3: 2  
Downstream Synthesis Route
78064-96-7    91271-79-3 

[1]Gemma,Sandra;Camodeca,Caterina;Brindisi,Margherita;Brogi,Simone;Kukreja,Gagan;Kunjir,Sanil;Gabellieri,Emanuele;Lucantoni,Leonardo;Habluetzel,Annette;Taramelli,Donatella;Basilico,Nicoletta;Gualdani,Roberta;Tadini-Buoninsegni,Francesco;Bartolommei,Gianluca;Moncelli,MariaRosa;Martin,RowenaE.;Summers,RobertL.;Lamponi,Stefania;Savini,Luisa;Fiorini,Isabella;Valoti,Massimo;Novellino,Ettore;Campiani,Giuseppe;Butini,Stefania[JournalofMedicinalChemistry,2012,vol.55,#23,p.10387-10404]

[2]CurrentPatentAssignee:INNOVSTONETHERAPEUTICS-WO2022/161420,2022,A1Locationinpatent:Page/Pagecolumn57

[3]CurrentPatentAssignee:ELILILLY&CO-WO2007/28083,2007,A2Locationinpatent:Page/Pagecolumn92-93

[4]CurrentPatentAssignee:ASTRAZENECAPLC-US6777561,2004,B1Locationinpatent:Pagecolumn34

78064-96-7    611-73-4   
4-((3-benzoyl-1H-pyrrol-1-yl)methyl)benzonitrile 

[1]Shi,Xiaonan;Chen,Xi;Wang,Muhua;Zhang,Xinying;Fan,Xuesen[JournalofOrganicChemistry,2018,vol.83,#12,p.6524-6533]

[2]CurrentPatentAssignee:HENANNORMALUNIVERSITY-CN108503572,2018,ALocationinpatent:Paragraph0085-0087

874-89-5    609-36-9    78064-96-7 

[1]ChemSusChem,2019,vol.12,p.3801-3807

Literature fold

Title: Synthesis and SAR studies of 1,4-benzoxazine MenB inhibitors: novel antibacterial agents against Mycobacterium tuberculosis.

Journal: Bioorganic & medicinal chemistry letters20101101

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Historical Records
20005-42-9
20005-42-9
1105243-22-8
1105243-22-8
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