4,4',4''-Nitrilotribenzoic Acid - CAS 118996-38-6

Catalog:	BB004362
Product Name:	4,4',4''-Nitrilotribenzoic Acid
CAS:	118996-38-6
Synonyms:	4-(4-carboxy-N-(4-carboxyphenyl)anilino)benzoic acid; 4-(4-carboxy-N-(4-carboxyphenyl)anilino)benzoic acid

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Computed Properties

IUPAC Name:	4-(4-carboxy-N-(4-carboxyphenyl)anilino)benzoic acid
Description:	4,4',4''-Nitrilotribenzoic Acid (CAS# 118996-38-6) is a useful research chemical compound.
Molecular Weight:	377.35
Molecular Formula:	C21H15NO6
Canonical SMILES:	C1=CC(=CC=C1C(=O)O)N(C2=CC=C(C=C2)C(=O)O)C3=CC=C(C=C3)C(=O)O
InChI:	InChI=1S/C21H15NO6/c23-19(24)13-1-7-16(8-2-13)22(17-9-3-14(4-10-17)20(25)26)18-11-5-15(6-12-18)21(27)28/h1-12H,(H,23,24)(H,25,26)(H,27,28)
InChI Key:	VEBUOOBGPZWCFE-UHFFFAOYSA-N
LogP:	4.25100

Publication Number	Title	Priority Date
WO-2021174310-A1	Metal organic frameworks	20200306
WO-2020252536-A1	Hydrogen-bonded organic framework systems	20190619
WO-2020210868-A1	Metal organic frameworks and methods of preparation thereof	20190415
WO-2018000043-A1	Coating material for cells	20160629
JP-2017522904-A	Host-Guest Metal Organic Structure System	20140703

PMID	Publication Date	Title	Journal
22888952	20120912	Photoactive chiral metal-organic frameworks for light-driven asymmetric α-alkylation of aldehydes	Journal of the American Chemical Society
17315257	20070101	Reversible transformation of ZnII coordination geometry in a single crystal of porous metal-organic framework [Zn3(ntb)2(EtOH)2].4 EtOH	Chemistry (Weinheim an der Bergstrasse, Germany)

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Complexity:	489
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	377.0899372
Formal Charge:	0
Heavy Atom Count:	28
Hydrogen Bond Acceptor Count:	7
Hydrogen Bond Donor Count:	3
Isotope Atom Count:	0
Monoisotopic Mass:	377.0899372
Rotatable Bond Count:	6
Topological Polar Surface Area:	115
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	3.7