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Home Carboxys 1H-Pyrrole-2-carboxylic acid, 4-acetyl-3,5-dimethyl-

1H-Pyrrole-2-carboxylic acid, 4-acetyl-3,5-dimethyl-

CAS No.:
2386-28-9
Catalog Number:
AG00I4M3
Molecular Formula:
C9H11NO3
Molecular Weight:
181.1885
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Product Description
Catalog Number:
AG00I4M3
Chemical Name:
1H-Pyrrole-2-carboxylic acid, 4-acetyl-3,5-dimethyl-
CAS Number:
2386-28-9
Molecular Formula:
C9H11NO3
Molecular Weight:
181.1885
MDL Number:
MFCD00022374
IUPAC Name:
4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylic acid
InChI:
InChI=1S/C9H11NO3/c1-4-7(6(3)11)5(2)10-8(4)9(12)13/h10H,1-3H3,(H,12,13)
InChI Key:
SQFWNYAZHOVSPA-UHFFFAOYSA-N
SMILES:
CC(=O)c1c(C)[nH]c(c1C)C(=O)O
NSC Number:
10760
Properties
Complexity:
239  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1  
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
181.074g/mol
Formal Charge:
0
Heavy Atom Count:
13  
Hydrogen Bond Acceptor Count:
3  
Hydrogen Bond Donor Count:
2  
Isotope Atom Count:
0
Molecular Weight:
181.191g/mol
Monoisotopic Mass:
181.074g/mol
Rotatable Bond Count:
2  
Topological Polar Surface Area:
70.2A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1  
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
Hydrogen-bonding patterns in six derivatives of 2,4-dimethylpyrrole. Acta crystallographica. Section C, Crystal structure communications 20050901
Properties