2-(Isopropylsulfonyl)aniline - CAS 76697-50-2

Catalog:	BB035678
Product Name:	2-(Isopropylsulfonyl)aniline
CAS:	76697-50-2
Synonyms:	2-propan-2-ylsulfonylaniline; 2-propan-2-ylsulfonylaniline

Technical Data

Safety and Hazards

Patents

Computed Properties

IUPAC Name:	2-propan-2-ylsulfonylaniline
Description:	2-(Isopropylsulfonyl)aniline (CAS# 76697-50-2) is a reagent used in the synthesis of potent and selective anaplastic lymphoma kinase (ALK-5) inhibitors, used as an anti-tumor treatment.
Molecular Weight:	199.27
Molecular Formula:	C9H13NO2S
Canonical SMILES:	CC(C)S(=O)(=O)C1=CC=CC=C1N
InChI:	InChI=1S/C9H13NO2S/c1-7(2)13(11,12)9-6-4-3-5-8(9)10/h3-7H,10H2,1-2H3
InChI Key:	GMLAMRMKROYXNZ-UHFFFAOYSA-N
Boiling Point:	381.1 °C at 760 mmHg
Density:	1.194 g/cm³
LogP:	3.11290

Publication Number	Title	Priority Date
WO-2021173677-A1	Potent and selective degraders of alk	20200225
CN-112574255-A	Organic arsine-based CDK inhibitor and preparation method and application thereof	20190927
WO-2021057867-A1	Class of cdk inhibitor based on organic arsine, preparation method and application thereof	20190927
CN-110483526-A	Pyrazolo [1,5-a] pyridine derivatives of the structure of hydrazone containing aryl and its application	20190909
CN-110483526-B	Pyrazolo [1,5-a ] pyrimidine derivative containing aryl hydrazone structure and application thereof	20190909

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Related Functional Groups

Amines and Anilines

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GHS Hazard Statement:	H302 (50%): 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:	253
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:	2
Topological Polar Surface Area:	68.5 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	1.7