Name: Name:1H-Pyrrole-2,4-dicarboxylic acid, 3,5-dimethyl-
Brand: Angene
SKU: AG00I9PI
Rating: 90 (10 reviews)

1H-Pyrrole-2,4-dicarboxylic acid, 3,5-dimethyl-

CAS No.:

5434-29-7

Catalog Number:

AG00I9PI

Molecular Formula:

C8H9NO4

Molecular Weight:

183.1614

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Product Description

Catalog Number:

AG00I9PI

Chemical Name:

1H-Pyrrole-2,4-dicarboxylic acid, 3,5-dimethyl-

CAS Number:

5434-29-7

Molecular Formula:

C8H9NO4

Molecular Weight:

183.1614

MDL Number:

MFCD00826671

IUPAC Name:

3,5-dimethyl-1H-pyrrole-2,4-dicarboxylic acid

InChI:

InChI=1S/C8H9NO4/c1-3-5(7(10)11)4(2)9-6(3)8(12)13/h9H,1-2H3,(H,10,11)(H,12,13)

InChI Key:

LGAFIBCWNKPENX-UHFFFAOYSA-N

SMILES:

OC(=O)c1[nH]c(c(c1C)C(=O)O)C

NSC Number:

15758

Properties

Complexity:

240

Compound Is Canonicalized:

Yes

Covalently-Bonded Unit Count:

Defined Atom Stereocenter Count:

Defined Bond Stereocenter Count:

Exact Mass:

183.053g/mol

Formal Charge:

Heavy Atom Count:

Hydrogen Bond Acceptor Count:

Hydrogen Bond Donor Count:

Isotope Atom Count:

Molecular Weight:

183.163g/mol

Monoisotopic Mass:

183.053g/mol

Rotatable Bond Count:

Topological Polar Surface Area:

90.4A^2

Undefined Atom Stereocenter Count:

Undefined Bond Stereocenter Count:

XLogP3:

0.9

Literature

Title	Journal
13C bis-labeled pyrroles: a tool for the identification of the rat metabolism of 3-methyl pyrrole-2,4-dicarboxylic acid 2-propyl ester 4-(1,2,2-trimethyl-propyl) ester.	Bioorganic & medicinal chemistry letters 20070215
2,4-Dicarboxy-pyrroles as selective non-competitive mGluR1 antagonists: further characterization of 3,5-dimethyl pyrrole-2,4-dicarboxylic acid 2-propyl ester 4-(1,2,2-trimethyl-propyl) ester and structure-activity relationships.	Bioorganic & medicinal chemistry letters 20030707

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