3-Cyano-4-isopropoxybenzoic Acid - CAS 258273-31-3

Name: 3-Cyano-4-isopropoxybenzoic Acid
Brand: BOC Sciences
Rating: 5 (1 reviews)

Catalog:	BB019038
Product Name:	3-Cyano-4-isopropoxybenzoic Acid
CAS:	258273-31-3
Synonyms:	3-cyano-4-propan-2-yloxybenzoic acid; 3-cyano-4-propan-2-yloxybenzoic acid

Technical Data

IUPAC Name:	3-cyano-4-propan-2-yloxybenzoic acid
Description:	3-Cyano-4-isopropoxybenzoic Acid (CAS# 258273-31-3) is a useful reagent in the preparation of cyanoaryloxadiazolyl-substituted nitrogen heterocycles as S1P3-sparing agonists of sphingosine phosphate receptors S1P1 and S1P5 for treatment of multiple sclerosis and their pharmacokinetics and side effect profiles. Preparayion and SAR of biaryl oxadiazoles as S1P1 receptor agonists.
Molecular Weight:	205.21
Molecular Formula:	C11H11NO3
Canonical SMILES:	CC(C)OC1=C(C=C(C=C1)C(=O)O)C#N
InChI:	InChI=1S/C11H11NO3/c1-7(2)15-10-4-3-8(11(13)14)5-9(10)6-12/h3-5,7H,1-2H3,(H,13,14)
InChI Key:	FQGLEMDXDTZJMJ-UHFFFAOYSA-N
Boiling Point:	371.39 °C at 760 mmHg
Density:	1.231 g/cm³
LogP:	2.04368

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

Publication Number	Title	Priority Date
WO-2021195396-A1	Sphingosine 1 phosphate receptor modulators	20200327
WO-2021195397-A1	Sphingosine 1 phosphate receptor modulators	20200327
WO-2021195413-A1	Sphingosine 1 phosphate receptor modulators	20200327
WO-2021009306-A1	Improved process for preparing ozanimod	20190716
CN-112062785-A	Preparation method of ozapimod and intermediate thereof	20190611

Complexity:	279
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	205.07389321
Formal Charge:	0
Heavy Atom Count:	15
Hydrogen Bond Acceptor Count:	4
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	205.07389321
Rotatable Bond Count:	3
Topological Polar Surface Area:	70.3 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	1.9