5-Amino-2-chlorobenzoic Acid - CAS 89-54-3

Catalog:	BB039523
Product Name:	5-Amino-2-chlorobenzoic Acid
CAS:	89-54-3
Synonyms:	5-amino-2-chlorobenzoic acid; 5-amino-2-chlorobenzoic acid

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Computed Properties

IUPAC Name:	5-amino-2-chlorobenzoic acid
Description:	5-Amino-2-chlorobenzoic Acid (CAS# 89-54-3) is a reagent in the preparation of potent and selective benzothiazole hydrazone inhibitors of Bcl-XL.
Molecular Weight:	171.58
Molecular Formula:	C7H6ClNO2
Canonical SMILES:	C1=CC(=C(C=C1N)C(=O)O)Cl
InChI:	InChI=1S/C7H6ClNO2/c8-6-2-1-4(9)3-5(6)7(10)11/h1-3H,9H2,(H,10,11)
InChI Key:	GVCFFVPEOLCYNN-UHFFFAOYSA-N
Boiling Point:	373.3 °C at 760 mmHg
Density:	1.476 g/cm³
MDL:	MFCD00007845
LogP:	2.20160

Publication Number	Title	Priority Date
WO-2021211784-A2	Method of treating coronavirus infections	20200415
WO-2021153374-A1	Azo compound or salt thereof, and dye-based polarizing film, dye-based polarizing plate and display device each containing same	20200129
WO-2021155194-A1	Therapeutic peptides	20200129
WO-2021097256-A1	Cxcr4 antagonist peptides	20191114
WO-2021081110-A2	Peptides and use thereof	20191022

PMID	Publication Date	Title	Journal
21578174	20091028	Bis(5-amino-2-chloro-benzoato-κO)triphenyl-anti-mony(V)	Acta crystallographica. Section E, Structure reports online
21581894	20090110	2-Chloro-5-(2-iodo-benzene-sulfonamido)-benzoic acid	Acta crystallographica. Section E, Structure reports online
16843714	20070201	Vibrational spectra and assignments of 5-amino-2-chlorobenzoic acid by ab initio Hartree-Fock and density functional methods	Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy

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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:	163
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	171.0087061
Formal Charge:	0
Heavy Atom Count:	11
Hydrogen Bond Acceptor Count:	3
Hydrogen Bond Donor Count:	2
Isotope Atom Count:	0
Monoisotopic Mass:	171.0087061
Rotatable Bond Count:	1
Topological Polar Surface Area:	63.3 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	1.5