3-Amino-5-chlorobenzoic Acid - CAS 21961-30-8

Catalog:	BB017224
Product Name:	3-Amino-5-chlorobenzoic Acid
CAS:	21961-30-8
Synonyms:	3-amino-5-chlorobenzoic acid; 3-amino-5-chlorobenzoic acid

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Computed Properties

IUPAC Name:	3-amino-5-chlorobenzoic acid
Description:	3-Amino-5-chlorobenzoic Acid (CAS# 21961-30-8) is a useful research chemical.
Molecular Weight:	171.58
Molecular Formula:	C7H6ClNO2
Canonical SMILES:	C1=C(C=C(C=C1N)Cl)C(=O)O
InChI:	InChI=1S/C7H6ClNO2/c8-5-1-4(7(10)11)2-6(9)3-5/h1-3H,9H2,(H,10,11)
InChI Key:	ATFAXWNNFCBZNY-UHFFFAOYSA-N
Boiling Point:	383.251 °C at 760 mmHg
Density:	1.477 g/cm³
LogP:	2.20160

Publication Number	Title	Priority Date
WO-2020172324-A1	Nurr1 receptor modulators	20190219
US-2020148634-A1	Acly inhibitors and uses thereof	20181109
WO-2020097408-A1	Acly inhibitors and uses thereof	20181109
CN-110092743-A	Benzamide compound and preparation method thereof, purposes and pharmaceutical composition	20180130
WO-2019149223-A1	Benzamide compound and preparation method, use, and pharmaceutical composition thereof	20180130

PMID	Publication Date	Title	Journal
19231864	20090326	Potent non-benzoquinone ansamycin heat shock protein 90 inhibitors from genetic engineering of Streptomyces hygroscopicus	Journal of medicinal chemistry

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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
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	1.5