Methyl 2-Amino-4-chlorobenzoate - CAS 5900-58-3

Catalog:	BB030228
Product Name:	Methyl 2-Amino-4-chlorobenzoate
CAS:	5900-58-3
Synonyms:	2-amino-4-chlorobenzoic acid methyl ester; methyl 2-amino-4-chlorobenzoate

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Computed Properties

IUPAC Name:	methyl 2-amino-4-chlorobenzoate
Description:	Methyl 2-Amino-4-chlorobenzoate (CAS# 5900-58-3) is a useful research chemical.
Molecular Weight:	185.61
Molecular Formula:	C8H8ClNO2
Canonical SMILES:	COC(=O)C1=C(C=C(C=C1)Cl)N
InChI:	InChI=1S/C8H8ClNO2/c1-12-8(11)6-3-2-5(9)4-7(6)10/h2-4H,10H2,1H3
InChI Key:	YPSSCICDVDOEAI-UHFFFAOYSA-N
Boiling Point:	284 °C at 760 mmHg
Density:	1.311 g/cm³
MDL:	MFCD00017568
LogP:	2.29000

Publication Number	Title	Priority Date
CN-111978190-A	Temperature-sensitive fluorescent sensing material and application thereof	20200824
CN-111995537-A	Pressure-sensitive fluorescent sensing material with aggregation-induced emission performance	20200824
WO-2021208945-A1	Benzonitric heterocyclic compound, preparation method therefor and use thereof	20200417
WO-2021211784-A2	Method of treating coronavirus infections	20200415
WO-2021155194-A1	Therapeutic peptides	20200129

PMID	Publication Date	Title	Journal
30137981	20180927	Discovery of Asciminib (ABL001), an Allosteric Inhibitor of the Tyrosine Kinase Activity of BCR-ABL1	Journal of medicinal chemistry
20450175	20100526	Binding or bending: distinction of allosteric Abl kinase agonists from antagonists by an NMR-based conformational assay	Journal of the American Chemical Society

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GHS Hazard Statement:	H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
Precautionary Statement:	P261, P264, P271, P280, P302+P352, P304+P340, P305+P351+P338, P312, P321, P332+P313, P337+P313, P362, P403+P233, P405, and P501
Signal Word:	Warning

Complexity:	174
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	185.0243562
Formal Charge:	0
Heavy Atom Count:	12
Hydrogen Bond Acceptor Count:	3
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	185.0243562
Rotatable Bond Count:	2
Topological Polar Surface Area:	52.3 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	3.3