2-[3-(Methylsulfonyl)phenyl]ethylamine - CAS 933696-63-0

Catalog:	BB040866
Product Name:	2-[3-(Methylsulfonyl)phenyl]ethylamine
CAS:	933696-63-0
Synonyms:	2-(3-methylsulfonylphenyl)ethanamine; 2-(3-methylsulfonylphenyl)ethanamine

Technical Data

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Computed Properties

IUPAC Name:	2-(3-methylsulfonylphenyl)ethanamine
Description:	2-[3-(Methylsulfonyl)phenyl]ethylamine (CAS# 933696-63-0) is used in the studies/discovery of piperidinone- and piperidine-constrained phenethylamines as novel DPP4 inhibitors.
Molecular Weight:	199.27
Molecular Formula:	C9H13NO2S
Canonical SMILES:	CS(=O)(=O)C1=CC=CC(=C1)CCN
InChI:	InChI=1S/C9H13NO2S/c1-13(11,12)9-4-2-3-8(7-9)5-6-10/h2-4,7H,5-6,10H2,1H3
InChI Key:	OIWYCAKEVPDNNP-UHFFFAOYSA-N
LogP:	2.37240

Publication Number	Title	Priority Date
AU-2015268961-A1	MTH1 inhibitors for treatment of cancer	20140604
AU-2015268961-B2	MTH1 inhibitors for treatment of cancer	20140604
AU-2015268961-B9	MTH1 inhibitors for treatment of cancer	20140604
AU-2015268962-A1	MTH1 inhibitors for treatment of inflammatory and autoimmune conditions	20140604
CA-2948601-A1	Mth1 inhibitors for treatment of inflammatory and autoimmune conditions	20140604

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Complexity:	243
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	199.06669983
Formal Charge:	0
Heavy Atom Count:	13
Hydrogen Bond Acceptor Count:	3
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	199.06669983
Rotatable Bond Count:	3
Topological Polar Surface Area:	68.5
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	-0.1