Methyl 3-Chloro-4-isopropoxybenzoate - CAS 213598-06-2

Catalog:	BB016781
Product Name:	Methyl 3-Chloro-4-isopropoxybenzoate
CAS:	213598-06-2
Synonyms:	3-chloro-4-propan-2-yloxybenzoic acid methyl ester; methyl 3-chloro-4-propan-2-yloxybenzoate

Technical Data

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Computed Properties

IUPAC Name:	methyl 3-chloro-4-propan-2-yloxybenzoate
Description:	Methyl 3-Chloro-4-isopropoxybenzoate (CAS# 213598-06-2 ) is a useful research chemical.
Molecular Weight:	228.67
Molecular Formula:	C11H13ClO3
Canonical SMILES:	CC(C)OC1=C(C=C(C=C1)C(=O)OC)Cl
InChI:	InChI=1S/C11H13ClO3/c1-7(2)15-10-5-4-8(6-9(10)12)11(13)14-3/h4-7H,1-3H3
InChI Key:	UXAJQOWYJGUDCQ-UHFFFAOYSA-N
LogP:	2.91380

Publication Number	Title	Priority Date
EP-3492465-A1	S1p1 agonist and application thereof	20160722
WO-2017004609-A1	Thiadiazole modulators of s1p and methods of making and using	20150702
EP-3062792-A1	Selective sphingosine 1 phosphate receptor modulators and combination therapy therewith	20131101
US-2017165236-A1	Selective sphingosine 1 phosphate receptor modulators and combination therapy therewith	20131101
WO-2015066515-A1	Selective sphingosine 1 phosphate receptor modulators and combination therapy therewith	20131101

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Complexity:	218
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	228.055322
Formal Charge:	0
Heavy Atom Count:	15
Hydrogen Bond Acceptor Count:	3
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	228.055322
Rotatable Bond Count:	4
Topological Polar Surface Area:	35.5
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	3.2