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75513-35-8,MFCD07310140
Catalog No.:AA003HWF
75513-35-8 | 3-(1,3-Dioxo-3,4-dihydroisoquinolin-2(1h)-yl)propanoic acid
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100mg
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$29.00   $20.00
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250mg
95%
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$43.00   $30.00
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1g
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$112.00   $78.00
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  • Technical Information
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  • Literature
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  • Technical Information
  • Properties
  • Literature
Technical Information
Catalog Number:
AA003HWF
Chemical Name:
3-(1,3-Dioxo-3,4-dihydroisoquinolin-2(1h)-yl)propanoic acid
CAS Number:
75513-35-8
Molecular Formula:
C12H11NO4
Molecular Weight:
233.2200
MDL Number:
MFCD07310140
IUPAC Name:
3-(1,3-dioxo-4H-isoquinolin-2-yl)propanoic acid
InChI:
InChI=1S/C12H11NO4/c14-10-7-8-3-1-2-4-9(8)12(17)13(10)6-5-11(15)16/h1-4H,5-7H2,(H,15,16)
InChI Key:
ORZUYKZVLRIJEB-UHFFFAOYSA-N
SMILES:
OC(=O)CCN1C(=O)Cc2c(C1=O)cccc2
Properties
Computed Properties
 
Complexity:
352  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1  
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
233.069g/mol
Formal Charge:
0
Heavy Atom Count:
17  
Hydrogen Bond Acceptor Count:
4  
Hydrogen Bond Donor Count:
1  
Isotope Atom Count:
0
Molecular Weight:
233.223g/mol
Monoisotopic Mass:
233.069g/mol
Rotatable Bond Count:
3  
Topological Polar Surface Area:
74.7A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
0.3  

Synonyms
 
75513-35-8 
3-(1,3-dioxo-3,4-dihydroisoquinolin-2(1H)-yl)propanoic acid 
CTK2G8924 
DTXSID20407118 
HMS1730E05 
ZINC4206797 
MFCD07310140 
AKOS009013035 
DS-9978 
MCULE-4598584924 
NE13502 
TRA0008774 
3-(1,3-dioxo-4H-isoquinolin-2-yl)propanoic Acid 
KS-0000010R 
AK199095 
4CH-004288 
EN300-13611 
SR-01000070200 
SR-01000070200-1 
Z90661311 
CID4962537 
108763-47-9 
2(1H)-Isoquinolinepropanoic acid, 3,4-dihydro-1,3-dioxo- 
3-(3,4-dihydro-1,3-dioxoisoquinolin-2(1H)-yl)propanoic acid 
3-(1,3-dioxo-1,2,3,4-tetrahydroisoquinolin-2-yl)propanoic acid 
3-(1,3-DIOXO-3,4-DIHYDROISOQUINOLIN-2(1H)-YL)PROPANOICACID 
AC1NLQSC 
CHEMBL41215 
AC1Q75K8 
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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