2-Mercapto-N-methylbenzamide - CAS 20054-45-9

Catalog:	BB015481
Product Name:	2-Mercapto-N-methylbenzamide
CAS:	20054-45-9
Synonyms:	2-mercapto-N-methylbenzamide; N-methyl-2-sulfanylbenzamide

Technical Data

Safety and Hazards

Patents

Computed Properties

IUPAC Name:	N-methyl-2-sulfanylbenzamide
Description:	2-Mercapto-N-methylbenzamide (CAS# 20054-45-9) is an intermediate used to prepare axitinib (A794650) which is a tyrosine kinase inhibitor. Axitinib is used in cancer therapy.
Molecular Weight:	167.23
Molecular Formula:	C8H9NOS
Canonical SMILES:	CNC(=O)C1=CC=CC=C1S
InChI:	InChI=1S/C8H9NOS/c1-9-8(10)6-4-2-3-5-7(6)11/h2-5,11H,1H3,(H,9,10)
InChI Key:	VIFOAZNEQRHREM-UHFFFAOYSA-N
Boiling Point:	326.2 °C at 760 mmHg
Density:	1.174 g/cm³
Appearance:	Solid
MDL:	MFCD00136334
LogP:	1.90970

Publication Number	Title	Priority Date
CN-112209860-A	Preparation method of axitinib intermediate	20190711
CN-112209861-A	Acixtinib intermediate compound and preparation method thereof	20190711
WO-2020212253-A1	Process for preparing axitinib, process for purifying the intermediate 2-((3-iodo-1h-indazol-6-yl)thio)-n-methylbenzamide, process for purifying axitinib via the axitinib hcl salt, solid form of the axitinib hcl salt	20190418
US-10604507-B2	Melanocortin subtype-2 receptor (MC2R) antagonists and uses thereof	20180605
US-2016318898-A1	Processes for the Preparation of Axitinib	20150428

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GHS Hazard Statement:	H317 (100%): May cause an allergic skin reaction [Warning Sensitization, Skin]
Precautionary Statement:	P261, P272, P280, P302+P352, P305+P351+P338, P310, P321, P333+P313, P363, and P501
Signal Word:	Danger

Complexity:	149
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	167.04048508
Formal Charge:	0
Heavy Atom Count:	11
Hydrogen Bond Acceptor Count:	2
Hydrogen Bond Donor Count:	2
Isotope Atom Count:	0
Monoisotopic Mass:	167.04048508
Rotatable Bond Count:	1
Topological Polar Surface Area:	30.1 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	2.1