5-(tert-Butyl)thiophene-2-carboxylic Acid - CAS 29212-25-7

Catalog:	BB020130
Product Name:	5-(tert-Butyl)thiophene-2-carboxylic Acid
CAS:	29212-25-7
Synonyms:	5-tert-butyl-2-thiophenecarboxylic acid; 5-tert-butylthiophene-2-carboxylic acid

Technical Data

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Computed Properties

IUPAC Name:	5-tert-butylthiophene-2-carboxylic acid
Description:	5-(tert-Butyl)thiophene-2-carboxylic Acid (CAS# 29212-25-7) is a useful research chemical.
Molecular Weight:	184.26
Molecular Formula:	C9H12O2S
Canonical SMILES:	CC(C)(C)C1=CC=C(S1)C(=O)O
InChI:	InChI=1S/C9H12O2S/c1-9(2,3)7-5-4-6(12-7)8(10)11/h4-5H,1-3H3,(H,10,11)
InChI Key:	BJDXNKJQTLSJPM-UHFFFAOYSA-N
Boiling Point:	258.3 °C at 760 mmHg
Density:	1.178 g/cm³
MDL:	MFCD01566583
LogP:	2.74380

Publication Number	Title	Priority Date
US-2020361939-A1	Modulators of alpha-1 antitrypsin	20190514
WO-2019241311-A1	Selective ligands for modulation of girk channels	20180611
EP-3801504-A1	Selective ligands for modulation of girk channels	20180611
US-2021253561-A1	Selective ligands for modulation of girk channels	20180611
EP-3519407-A1	Dimethylaminoethanol salt of a glp-1 receptor modulator	20160930

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GHS Hazard Statement:	H314 (100%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]
Precautionary Statement:	P260, P264, P280, P301+P330+P331, P303+P361+P353, P304+P340, P305+P351+P338, P310, P321, P363, P405, and P501
Signal Word:	Danger

Complexity:	184
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	184.05580079
Formal Charge:	0
Heavy Atom Count:	12
Hydrogen Bond Acceptor Count:	3
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	184.05580079
Rotatable Bond Count:	2
Topological Polar Surface Area:	65.5 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	3.2