4-aminothiophene-2-carboxylic acid - CAS 89499-38-7

Name: 4-aminothiophene-2-carboxylic acid
Brand: BOC Sciences
Rating: 5 (1 reviews)

Catalog:	BB039510
Product Name:	4-aminothiophene-2-carboxylic acid
CAS:	89499-38-7
Synonyms:	4-amino-2-thiophenecarboxylic acid; 4-aminothiophene-2-carboxylic acid

Technical Data

IUPAC Name:	4-aminothiophene-2-carboxylic acid
Description:	4-aminothiophene-2-carboxylic acid (CAS# 89499-38-7) is involved in the preparation of (S)-4-Amino-4,-dihydro-2-thiophenecarboxylic Acid, which is a heterocyclic mimimc of the natural product Gabaculine (G111000), a mechanism-base inactivator of γ-aminobutyric acid aminotransferase (GABA- AT).
Molecular Weight:	143.16
Molecular Formula:	C5H5NO2S
Canonical SMILES:	C1=C(SC=C1N)C(=O)O
InChI:	InChI=1S/C5H5NO2S/c6-3-1-4(5(7)8)9-2-3/h1-2H,6H2,(H,7,8)
InChI Key:	CQGOUQDVWSOUPD-UHFFFAOYSA-N
Boiling Point:	435.8 °C at 760 mmHg
Density:	1.527 g/cm³
LogP:	1.60970

GHS Hazard Statement:	H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement:	P264, P270, P301+P312, P330, and P501
Signal Word:	Warning

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PMID	Publication Date	Title	Journal
21840088	20110901	Design and synthesis of some new thiophene, thienopyrimidine and thienothiadiazine derivatives of antipyrine as potential antimicrobial agents	European journal of medicinal chemistry
16669691	20060510	Mechanism-based cofactor derivatization of a copper amine oxidase by a branched primary amine recruits the oxidase activity of the enzyme to turn inactivator into substrate	Journal of the American Chemical Society

Complexity:	128
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	143.00409958
Formal Charge:	0
Heavy Atom Count:	9
Hydrogen Bond Acceptor Count:	4
Hydrogen Bond Donor Count:	2
Isotope Atom Count:	0
Monoisotopic Mass:	143.00409958
Rotatable Bond Count:	1
Topological Polar Surface Area:	91.6 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	0.8