Methyl 2-Amino-4-chloro-5-fluorobenzoate - CAS 104901-79-3

Catalog:	BB001512
Product Name:	Methyl 2-Amino-4-chloro-5-fluorobenzoate
CAS:	104901-79-3
Synonyms:	2-amino-4-chloro-5-fluorobenzoic acid methyl ester; methyl 2-amino-4-chloro-5-fluorobenzoate

Technical Data

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Computed Properties

IUPAC Name:	methyl 2-amino-4-chloro-5-fluorobenzoate
Description:	Methyl 2-Amino-4-chloro-5-fluorobenzoate (CAS# 104901-79-3) is a useful research chemical.
Molecular Weight:	203.60
Molecular Formula:	C8H7ClFNO2
Canonical SMILES:	COC(=O)C1=CC(=C(C=C1N)Cl)F
InChI:	InChI=1S/C8H7ClFNO2/c1-13-8(12)4-2-6(10)5(9)3-7(4)11/h2-3H,11H2,1H3
InChI Key:	GLUDXCLLUWRJRA-UHFFFAOYSA-N
LogP:	2.42910

Publication Number	Title	Priority Date
WO-2019149164-A1	Erbb/btk inhibitors	20180131
US-2020316079-A1	Erbb/btk inhibitors	20180131
US-11007198-B2	ErbB/BTK inhibitors	20180131
US-2020079745-A1	Carboxylic diarythiazepineamines as mixed mu-and delta-opioid receptor agonists	20170315
WO-2018170275-A1	Carboxylic diarythiazepineamines as mixed mu-and delta-opioid receptor agonists	20170315

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Complexity:	203
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	203.0149343
Formal Charge:	0
Heavy Atom Count:	13
Hydrogen Bond Acceptor Count:	4
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	203.0149343
Rotatable Bond Count:	2
Topological Polar Surface Area:	52.3
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	3.4