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Home Carboxys 1H-Pyrrole-2,4-dicarboxylicacid,3,5-dimethyl-,4-(1-methylethyl)ester(9CI)

1H-Pyrrole-2,4-dicarboxylicacid,3,5-dimethyl-,4-(1-methylethyl)ester(9CI)

CAS No.:
796079-90-8
Catalog Number:
AG00GE9A
Molecular Formula:
C11H15NO4
Molecular Weight:
225.2411
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Product Description
Catalog Number:
AG00GE9A
Chemical Name:
1H-Pyrrole-2,4-dicarboxylicacid,3,5-dimethyl-,4-(1-methylethyl)ester(9CI)
CAS Number:
796079-90-8
Molecular Formula:
C11H15NO4
Molecular Weight:
225.2411
MDL Number:
MFCD06371358
IUPAC Name:
3,5-dimethyl-4-propan-2-yloxycarbonyl-1H-pyrrole-2-carboxylic acid
InChI:
InChI=1S/C11H15NO4/c1-5(2)16-11(15)8-6(3)9(10(13)14)12-7(8)4/h5,12H,1-4H3,(H,13,14)
InChI Key:
BUDAPQLSIBPJFI-UHFFFAOYSA-N
SMILES:
CC(OC(=O)c1c(C)[nH]c(c1C)C(=O)O)C
Properties
Complexity:
290  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1  
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
225.1g/mol
Formal Charge:
0
Heavy Atom Count:
16  
Hydrogen Bond Acceptor Count:
4  
Hydrogen Bond Donor Count:
2  
Isotope Atom Count:
0
Molecular Weight:
225.244g/mol
Monoisotopic Mass:
225.1g/mol
Rotatable Bond Count:
4  
Topological Polar Surface Area:
79.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2  
Literature
Title Journal
Microsphere-based protease assays and screening application for lethal factor and factor Xa. Cytometry. Part A : the journal of the International Society for Analytical Cytology 20060501
Properties