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2-Amino-4-chlorobenzoic acid; Me ester

AlkaPlorer ID: AK256859

Synonym: None

IUPAC Name: methyl 2-amino-4-chlorobenzoate

Structure

SMILES: COC(=O)C1=C(N)C=C(Cl)C=C1

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InChI: InChI=1S/C8H8ClNO2/c1-12-8(11)6-3-2-5(9)4-7(6)10/h2-4H,10H2,1H3

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InChIKey: YPSSCICDVDOEAI-UHFFFAOYSA-N

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Reference

PubChem CID: 80001

CAS: 5900-58-3

NPASS: NPC47719

COCONUT: CNP0168201

Source

Species Genus Family Order Class Phylum Kingdom Domain
Croton californicus Croton Euphorbiaceae Malpighiales Magnoliopsida Streptophyta Viridiplantae Eukaryota
Malva crispa Malva Malvaceae Malvales Magnoliopsida Streptophyta Viridiplantae Eukaryota
Albugo candida Albugo Albuginaceae Albuginales None Oomycota None Eukaryota
Dendrobium rotundatum Dendrobium Orchidaceae Asparagales Magnoliopsida Streptophyta Viridiplantae Eukaryota
Graphis elongata Graphis Graphidaceae Ostropales Lecanoromycetes Ascomycota Fungi Eukaryota
Distolasterias nipon Distolasterias Asteriidae Forcipulatida Asteroidea Echinodermata Metazoa Eukaryota
Rhinella paracnemis Rhinella Bufonidae Anura Amphibia Chordata Metazoa Eukaryota
Toxicodendron succedaneum Toxicodendron Anacardiaceae Sapindales Magnoliopsida Streptophyta Viridiplantae Eukaryota
Streptomyces griseus Streptomyces Streptomycetaceae Kitasatosporales Actinomycetes Actinomycetota None Bacteria
Picrorhiza kurrooa Picrorhiza Plantaginaceae Lamiales Magnoliopsida Streptophyta Viridiplantae Eukaryota
Ratibida latipalearis Ratibida Asteraceae Asterales Magnoliopsida Streptophyta Viridiplantae Eukaryota
Phellinus xeranticus Phellinus Hymenochaetaceae Hymenochaetales Agaricomycetes Basidiomycota Fungi Eukaryota
Weddellina squamulosa Weddellina Podostemaceae Malpighiales Magnoliopsida Streptophyta Viridiplantae Eukaryota
Homarus americanus Homarus Nephropidae Decapoda Malacostraca Arthropoda Metazoa Eukaryota
Culcitium canescens Culcitium Asteraceae Asterales Magnoliopsida Streptophyta Viridiplantae Eukaryota

Properties Information

Molecule Weight: 185.61

TPSA？: 52.32

MolLogP？: 1.7088

Number of H-Donors: 1

Number of H-Acceptors: 3

RingCount: 1

Activities Information

Organism Target Name Standard Type Standard Value Standard Units doi
Homo sapiens Bcr/Abl fusion protein Inhibition nan % 10.1021/acs.jmedchem.8b01040
Homo sapiens Tyrosine-protein kinase ABL Inhibition nan % 10.1021/acs.jmedchem.8b01040
Homo sapiens Tyrosine-protein kinase ABL Kd 6000.0 nM 10.1021/acs.jmedchem.8b01040

Metabolism Information