2-[4-(Methylsulfonyl)phenyl]ethylamine - CAS 153402-45-0

Catalog:	BB010890
Product Name:	2-[4-(Methylsulfonyl)phenyl]ethylamine
CAS:	153402-45-0
Synonyms:	2-(4-methylsulfonylphenyl)ethanamine; 2-(4-methylsulfonylphenyl)ethanamine

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Computed Properties

IUPAC Name:	2-(4-methylsulfonylphenyl)ethanamine
Description:	2-[4-(Methylsulfonyl)phenyl]ethylamine (CAS# 153402-45-0) is a useful research chemical.
Molecular Weight:	199.27
Molecular Formula:	C9H13NO2S
Canonical SMILES:	CS(=O)(=O)C1=CC=C(C=C1)CCN
InChI:	InChI=1S/C9H13NO2S/c1-13(11,12)9-4-2-8(3-5-9)6-7-10/h2-5H,6-7,10H2,1H3
InChI Key:	XFXSJOHJDZJFCP-UHFFFAOYSA-N
LogP:	2.37240

Publication Number	Title	Priority Date
CN-110386891-A	A kind of preparation method of imrecoxib	20180423
AU-2018325451-A1	Compounds and methods for modulating adenosine A2B receptor and adenosine A2A receptor	20170831
KR-20200061346-A	Compounds and methods for modulating adenosine A2B receptor and adenosine A2A receptor	20170831
WO-2019046784-A1	COMPOUNDS AND METHODS FOR MODULATION OF A2B RECEPTOR OF ADENOSINE AND A2A RECEPTOR OF ADENOSINE	20170831
CN-111629728-A	Compounds and methods for modulating adenosine A2B receptor and adenosine A2A receptor	20170831

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GHS Hazard Statement:	H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement:	P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P340, P305+P351+P338, P312, P321, P330, P332+P313, P337+P313, P362, P403+P233, P405, and P501
Signal Word:	Warning

Complexity:	235
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 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	0.5