3-(Phenylamino)benzoic Acid - CAS 6025-56-5

Catalog:	BB030628
Product Name:	3-(Phenylamino)benzoic Acid
CAS:	6025-56-5
Synonyms:	3-anilinobenzoic acid; 3-anilinobenzoic acid

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Computed Properties

IUPAC Name:	3-anilinobenzoic acid
Description:	3-(Phenylamino)benzoic Acid (CAS# 6025-56-5) is a useful research chemical.
Molecular Weight:	213.23
Molecular Formula:	C13H11NO2
Canonical SMILES:	C1=CC=C(C=C1)NC2=CC=CC(=C2)C(=O)O
InChI:	InChI=1S/C13H11NO2/c15-13(16)10-5-4-8-12(9-10)14-11-6-2-1-3-7-11/h1-9,14H,(H,15,16)
InChI Key:	RCHSJRJPIWLNPN-UHFFFAOYSA-N
LogP:	3.20140

Publication Number	Title	Priority Date
TW-202100526-A	Pyrrolopyrazole derivatives	20190306
AU-2014254114-A1	Electret webs with charge-enhancing additives	20130419
AU-2014254114-B2	Electret webs with charge-enhancing additives	20130419
CA-2909670-A1	Electret webs with charge-enhancing additives	20130419
EP-2986354-A2	Electret webs with charge-enhancing additives	20130419

PMID	Publication Date	Title	Journal
22263837	20120308	Development of potent and selective inhibitors of aldo-keto reductase 1C3 (type 5 17β-hydroxysteroid dehydrogenase) based on N-phenyl-aminobenzoates and their structure-activity relationships	Journal of medicinal chemistry
21277203	20110301	Discovery of substituted 3-(phenylamino)benzoic acids as potent and selective inhibitors of type 5 17β-hydroxysteroid dehydrogenase (AKR1C3)	Bioorganic & medicinal chemistry letters

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GHS Hazard Statement:	H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement:	P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P340, P305+P351+P338, P312, P321, P330, P332+P313, P337+P313, P362, P403+P233, P405, and P501
Signal Word:	Warning

Complexity:	236
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	213.078978594
Formal Charge:	0
Heavy Atom Count:	16
Hydrogen Bond Acceptor Count:	3
Hydrogen Bond Donor Count:	2
Isotope Atom Count:	0
Monoisotopic Mass:	213.078978594
Rotatable Bond Count:	3
Topological Polar Surface Area:	49.3 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	3.9