3-(Methylsulfonyl)benzylamine - CAS 771573-22-9

Catalog:	BB035829
Product Name:	3-(Methylsulfonyl)benzylamine
CAS:	771573-22-9
Synonyms:	(3-methylsulfonylphenyl)methanamine; (3-methylsulfonylphenyl)methanamine

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Computed Properties

IUPAC Name:	(3-methylsulfonylphenyl)methanamine
Description:	3-(Methylsulfonyl)benzylamine (CAS# 771573-22-9) is a useful research chemical.
Molecular Weight:	185.24
Molecular Formula:	C8H11NO2S
Canonical SMILES:	CS(=O)(=O)C1=CC=CC(=C1)CN
InChI:	InChI=1S/C8H11NO2S/c1-12(10,11)8-4-2-3-7(5-8)6-9/h2-5H,6,9H2,1H3
InChI Key:	DQFOSYRXEOWKOY-UHFFFAOYSA-N
Boiling Point:	385.45 °C at 760 mmHg
Density:	1.225 g/cm³
LogP:	2.28560

Publication Number	Title	Priority Date
WO-2021161222-A1	Compounds useful in inhibiting diacylglycerol o-acyltransferase and methods of making and using the same	20200211
WO-2020119896-A1	Heterocyclic inhibitors of atx	20181211
WO-2020069117-A1	Degradation of fak or fak and alk by conjugation of fak and alk inhibitors with e3 ligase ligands and methods of use	20180927
AU-2019348011-A1	Degradation of FAK or FAK and ALK by conjugation of FAK and ALK inhibitors with E3 ligase ligands and methods of use	20180927
EP-3856190-A1	Degradation of fak or fak and alk by conjugation of fak and alk inhibitors with e3 ligase ligands and methods of use	20180927

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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+P312, P304+P340, P305+P351+P338, P312, P321, P322, P330, P332+P313, P337+P313, P362, P363, P403+P233, P405, and P501
Signal Word:	Warning

Complexity:	230
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	185.05104977
Formal Charge:	0
Heavy Atom Count:	12
Hydrogen Bond Acceptor Count:	3
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	185.05104977
Rotatable Bond Count:	2
Topological Polar Surface Area:	68.5 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	-0.5