3-(2,5-Dimethyl-1H-pyrrol-1-yl)-2-thiophenecarboxylic Acid - CAS 477888-48-5

Catalog:	BB061768
Product Name:	3-(2,5-Dimethyl-1H-pyrrol-1-yl)-2-thiophenecarboxylic Acid
CAS:	477888-48-5
Synonyms:	3-(2,5-dimethyl-1H-pyrrol-1-yl)thiophene-2-carboxylic acid; Pyrrothiogatain; 3-(2,5-dimethyl-1H-pyrrol-1-yl)-2-thiophenecarboxylic acid; 3-(2,5-dimethylpyrrol-1-yl)thiophene-2-carboxylic Acid

Technical Data

IUPAC Name:	3-(2,5-dimethylpyrrol-1-yl)thiophene-2-carboxylic acid
Description:	3-(2,5-Dimethyl-1H-pyrrol-1-yl)-2-thiophenecarboxylic Acid is involved in the regulation of GATA3 DNA binding activity in Th2 cells.
Molecular Weight:	221.27
Molecular Formula:	C11H11NO2S
Canonical SMILES:	CC1=CC=C(N1C2=C(SC=C2)C(=O)O)C
InChI:	InChI=1S/C11H11NO2S/c1-7-3-4-8(2)12(7)9-5-6-15-10(9)11(13)14/h3-6H,1-2H3,(H,13,14)
InChI Key:	ISEFROSMDUZELK-UHFFFAOYSA-N
Melting Point:	>69°C (dec.)
Solubility:	Chloroform (Slightly), Methanol (Slightly)
Appearance:	Red to Dark Red Solid
Storage:	-20°C, Inert atmosphere, Light sensitive
References:	Nomura, S., et al. Sci. Rep., 9, 1-12 (2019).

Complexity:	249
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	221.05104977
Formal Charge:	0
Heavy Atom Count:	15
Hydrogen Bond Acceptor Count:	3
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	221.05104977
Rotatable Bond Count:	2
Topological Polar Surface Area:	70.5Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	2.7