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2-(5-Chlorobenzo[b]thiophen-3-yl)acetic Acid

2-(5-Chlorobenzo[b]thiophen-3-yl)acetic Acid - CAS 17266-30-7

Catalog:	BB012842
Product Name:	2-(5-Chlorobenzo[b]thiophen-3-yl)acetic Acid
CAS:	17266-30-7
Synonyms:	2-(5-chloro-1-benzothiophen-3-yl)acetic acid; 2-(5-chloro-1-benzothiophen-3-yl)acetic acid

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Computed Properties

IUPAC Name:	2-(5-chloro-1-benzothiophen-3-yl)acetic acid
Description:	2-(5-Chlorobenzo[b]thiophen-3-yl)acetic Acid (CAS# 17266-30-7) is a useful research chemical.
Molecular Weight:	226.68
Molecular Formula:	C10H7ClO2S
Canonical SMILES:	C1=CC2=C(C=C1Cl)C(=CS2)CC(=O)O
InChI:	InChI=1S/C10H7ClO2S/c11-7-1-2-9-8(4-7)6(5-14-9)3-10(12)13/h1-2,4-5H,3H2,(H,12,13)
InChI Key:	QQKKTOPRRGBBCT-UHFFFAOYSA-N
Boiling Point:	410.6 °C at 760 mmHg
Density:	1.487 g/cm³
MDL:	MFCD00052308
LogP:	3.18180

Publication Number	Title	Priority Date
WO-2019046668-A1	AMIDE-SUBSTITUTED THIAZOLES AS INHIBITORS OF SECRETIC PROTEIN	20170831
EP-2794597-A1	Pyridinone and pyrimidinone derivatives as factor xia inhibitors	20111221
EP-3290413-A1	Pyridinone and pyrimidinone derivatives as factor xia inhibitors	20111221
EP-3290413-B1	Pyridinone and pyrimidinone derivatives as factor xia inhibitors	20111221
EP-3290413-B9	Pyridinone and pyrimidinone derivatives as factor xia inhibitors	20111221

PMID	Publication Date	Title	Journal
20711197	20100901	Allosteric non-bisphosphonate FPPS inhibitors identified by fragment-based discovery	Nature chemical biology

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Related Functional Groups

Carbonyl Compounds

[89908-23-6]
2-Propenoic acid, 2-(3',3'-dimethyl-6-nitrospiro[2H-1-benzopyran-2,2'-[2H]indol]-1'(3'H)-yl)ethyl ester
[87-88-7]
Chloranilic acid
[1427004-19-0]
DBCO-PEG4-NHS ester
[17746-05-3]
Undecanoyl chloride
[832741-29-4]
1-(4-Bromo-5-propylthiophen-2-yl)ethanone
[956439-56-8]
1-(Carboxymethyl)-3-nitro-1H-pyrazole-5-carboxylic acid

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GHS Hazard Statement:	H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
Precautionary Statement:	P261, P264, P271, P280, P302+P352, P304+P340, P305+P351+P338, P312, P321, P332+P313, P337+P313, P362, P403+P233, P405, and P501
Signal Word:	Warning

Complexity:	234
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	225.9855283
Formal Charge:	0
Heavy Atom Count:	14
Hydrogen Bond Acceptor Count:	3
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	225.9855283
Rotatable Bond Count:	2
Topological Polar Surface Area:	65.5 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	3