3-Ethylsalicylic Acid - CAS 4295-51-6

Catalog:	BB055192
Product Name:	3-Ethylsalicylic Acid
CAS:	4295-51-6
Synonyms:	3-Ethyl-2-hydroxybenzoic Acid

Technical Data

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Computed Properties

IUPAC Name:	3-ethyl-2-hydroxybenzoic acid
Description:	3-Ethylsalicylic Acid is a useful research chemical used in the preparation of 5- sulfamoyl- 2- hydroxybenzamide derivatives as CD73 inhibitors for the treatment of diseases.
Molecular Weight:	166.17
Molecular Formula:	C9H10O3
Canonical SMILES:	CCC1=C(C(=CC=C1)C(=O)O)O
InChI:	InChI=1S/C9H10O3/c1-2-6-4-3-5-7(8(6)10)9(11)12/h3-5,10H,2H2,1H3,(H,11,12)
InChI Key:	ZTGYRAPTDJTYGC-UHFFFAOYSA-N
References:	Adams, J. L., et al. PCT Int. Appl. WO 2017153952, 304, (2017).

Publication Number	Title	Priority Date
CN-113999107-A	Method for efficiently preparing 3-alkyl-2-hydroxybenzoic acid	20211102
WO-2021174226-A1	Materials and methods for protein production	20200228
CN-111117678-A	Coal tar yield increasing agent for low-temperature coal carbonization process	20191223
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GHS Hazard Statement:	H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
Precautionary Statement:	P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501
Signal Word:	Warning

Complexity:	167
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	166.062994177
Formal Charge:	0
Heavy Atom Count:	12
Hydrogen Bond Acceptor Count:	3
Hydrogen Bond Donor Count:	2
Isotope Atom Count:	0
Monoisotopic Mass:	166.062994177
Rotatable Bond Count:	2
Topological Polar Surface Area:	57.5Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	3.3