OpenMolDB

3-(2-hydroxyphenyl)propionic acid

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
166.17	3	2	1.41				SF_C1531	None		Not checked

SMILES: OC(=O)CCc1ccccc1O

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[b-Cyclodextrin](1).[3-(2-hydroxyphenyl)propionic acid ]	1.91	0.30	6.9	25.0	Titration Calorimetry	Yoshihisa Inoue 2002

3-(4-Ethylbenzoyl)benzoic acid anion

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
253.27	2	0	1.84				nt1274	None		Not checked

SMILES: O=C([O-])C1=CC=CC(C(C2=CC=C(CC)C=C2)=O)=C1

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[b-Cyclodextrin](1).[3-(4-Ethylbenzoyl)benzoic acid anion]	3.12			25.0		Kenneth A. Connors 1995

3-(4-Methylbenzoyl)benzoic acid anion

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
239.25	2	0	1.59				nt1472	None		Not checked

SMILES: O=C([O-])C1=CC=CC(C(C2=CC=C(C)C=C2)=O)=C1

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[b-Cyclodextrin](1).[3-(4-Methylbenzoyl)benzoic acid anion]	2.70			25.0		Kenneth A. Connors 1995

3-(4-hydroxyphenyl)-propionic acid

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
166.17	3	2	1.41				SF_C1245	None		Not checked

SMILES: OC(=O)CCc1ccc(O)cc1

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[b-Cyclodextrin](1).[3-(4-hydroxyphenyl)-propionic acid]	2.84	1.34	2.0	20.0	Fluorescence spectroscopy	Wieslaw Wiczk 2005
[b-Cyclodextrin](1).[3-(4-hydroxyphenyl)-propionic acid]	2.45	1.45	8.0	20.0	Fluorescence spectroscopy	Wieslaw Wiczk 2005

3-(4-hydroxyphenyl)-propionicacid

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
166.17	3	2	1.41				SF_C1557	None		Not checked

SMILES: OC(=O)CCc1ccc(O)cc1

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[mono-(6-amino-6-deoxy)-b-CD](1).[3-(4-hydroxyphenyl)-propionicacid ]	2.64	0.70	6.9	25.0	Titration Calorimetry	Yoshihisa Inoue 2002
[b-Cyclodextrin](1).[3-(4-hydroxyphenyl)-propionicacid ]	2.47	0.60	6.9	25.0	Titration Calorimetry	Yoshihisa Inoue 2002

3-(4-hydroxyphenyl)propanol

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
152.19	2	2	1.32				SF_C1685	None		Not checked

SMILES: OCCCc1ccc(O)cc1

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[b-Cyclodextrin](1).[3-(4-hydroxyphenyl)propanol]	2.98	1.56	7.0	25.0	Fluorescence spectroscopy	Koji Kano 1992
[b-Cyclodextrin](1).[3-(4-hydroxyphenyl)propanol]	3.07		7.0	15.0	Fluorescence spectroscopy	Koji Kano 1992
[b-Cyclodextrin](1).[3-(4-hydroxyphenyl)propanol]	3.02		7.0	20.0	Fluorescence spectroscopy	Koji Kano 1992
[b-Cyclodextrin](1).[3-(4-hydroxyphenyl)propanol]	2.98		7.0	30.0	Fluorescence spectroscopy	Koji Kano 1992
[b-Cyclodextrin](1).[3-(4-hydroxyphenyl)propanol]	2.95		7.0	35.0	Fluorescence spectroscopy	Koji Kano 1992
[Heptakis(2,6-di-O-Methyl)-b-Cyclodextrin (DS ~14) isomeric purity >50%](1).[3-(4-hydroxyphenyl)propanol]	3.13	1.00	7.0	25.0	Fluorescence spectroscopy	Koji Kano 1992
[Heptakis(2,6-di-O-Methyl)-b-Cyclodextrin (DS ~14) isomeric purity >50%](1).[3-(4-hydroxyphenyl)propanol]	3.19		7.0	10.0	Fluorescence spectroscopy	Koji Kano 1992
[Heptakis(2,6-di-O-Methyl)-b-Cyclodextrin (DS ~14) isomeric purity >50%](1).[3-(4-hydroxyphenyl)propanol]	3.16		7.0	15.0	Fluorescence spectroscopy	Koji Kano 1992
[Heptakis(2,6-di-O-Methyl)-b-Cyclodextrin (DS ~14) isomeric purity >50%](1).[3-(4-hydroxyphenyl)propanol]	3.14		7.0	20.0	Fluorescence spectroscopy	Koji Kano 1992
[Heptakis(2,6-di-O-Methyl)-b-Cyclodextrin (DS ~14) isomeric purity >50%](1).[3-(4-hydroxyphenyl)propanol]	3.11		7.0	30.0	Fluorescence spectroscopy	Koji Kano 1992
[Heptakis(2,3,6-tri-O-Methyl)-b-Cyclodextrin](1).[3-(4-hydroxyphenyl)propanol]	2.03	0.48	7.0	25.0	Fluorescence spectroscopy	Koji Kano 1992
[Heptakis(2,3,6-tri-O-Methyl)-b-Cyclodextrin](1).[3-(4-hydroxyphenyl)propanol]	2.20		7.0	10.0	Fluorescence spectroscopy	Koji Kano 1992
[Heptakis(2,3,6-tri-O-Methyl)-b-Cyclodextrin](1).[3-(4-hydroxyphenyl)propanol]	2.14		7.0	15.0	Fluorescence spectroscopy	Koji Kano 1992
[Heptakis(2,3,6-tri-O-Methyl)-b-Cyclodextrin](1).[3-(4-hydroxyphenyl)propanol]	2.10		7.0	18.0	Fluorescence spectroscopy	Koji Kano 1992
[Heptakis(2,3,6-tri-O-Methyl)-b-Cyclodextrin](1).[3-(4-hydroxyphenyl)propanol]	1.93		7.0	30.0	Fluorescence spectroscopy	Koji Kano 1992

3-(4-hydroxyphenyl)propionic acid

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
166.17	3	2	1.41				SF_C1532	None		Not checked

SMILES: OC(=O)CCc1ccc(O)cc1

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[b-Cyclodextrin](1).[3-(4-hydroxyphenyl)propionic acid ]	2.47	0.60	6.9	25.0	Titration Calorimetry	Yoshihisa Inoue 2002

3-(a-acetonylbenzyl)-4-hydroxycoumarin

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
308.33	3	1	3.61				SF_C978	None		Not checked

SMILES: CC(=O)CC(C1=CC=CC=C1)C2=C(C3=CC=CC=C3OC2=O)O

Supramolecules

Name	log K	pH	T(°C)	Method	Ref
[b-Cyclodextrin](1).[3-(a-acetonylbenzyl)-4-hydroxycoumarin]	2.80	1.2	37.0	UV-vis spectroscopy	G. Zingone 2005
[b-Cyclodextrin](1).[3-(a-acetonylbenzyl)-4-hydroxycoumarin]	2.49	5.0	37.0	UV-vis spectroscopy	G. Zingone 2005
[b-Cyclodextrin](1).[3-(a-acetonylbenzyl)-4-hydroxycoumarin]	2.47	5.5	37.0	UV-vis spectroscopy	G. Zingone 2005
[b-Cyclodextrin](1).[3-(a-acetonylbenzyl)-4-hydroxycoumarin]	2.00	7.4	37.0	UV-vis spectroscopy	G. Zingone 2005

3-(a-acetonylbenzyl)-4-hydroxycoumarin

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
308.33	3	1	3.61				SF_C978_p	None		Not checked

SMILES: CC(=O)CC(C1=CC=CC=C1)C2=C(C3=CC=CC=C3OC2=O)O

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref

3-(cyclohexylamino)propanesulfonic acid

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
221.32	4	2	2.66				SF_C900	None		Not checked

SMILES: O[S](=O)(=O)CCCNC1CCCCC1

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[b-Cyclodextrin](1).[3-(cyclohexylamino)propanesulfonic acid ]	2.68	1.70	11.5	25.0	Gradient flow injection spectrophotometric technique	Michael A. Koupparis 1995

3-Alkoxyl-2-hydroxypropyl trimethyl ammonium bromides

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
	None	None					SF_C109	None

SMILES:

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[b-Cyclodextrin](1).[3-Alkoxyl-2-hydroxypropyl trimethyl ammonium bromides]	0.03		7.0	25.0	Calorimetry	De-Zhi Sun 2005

3-Alkoxyl-2-hydroxypropyl trimethyl ammonium bromides

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
	None	None					SF_C110	None

SMILES:

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref

3-Alkoxyl-2-hydroxypropyl trimethyl ammonium bromides

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
	None	None					SF_C111	None

SMILES:

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[b-Cyclodextrin](0.5).[3-Alkoxyl-2-hydroxypropyl trimethyl ammonium bromides]	2.15		7.0	25.0	Calorimetry	De-Zhi Sun 2005

3-Aminobenzoic acid

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
137.14	3	2	1.55				nt0025	None		Not checked

SMILES: Nc1cccc(c1)C(O)=O

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[a-Cyclodextrin](1).[3-Aminobenzoic acid]	1.73			25.0		Kenneth A. Connors 1995

3-Aminobenzoic acid

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
137.14	3	2	1.55				nt0911	None		Not checked

SMILES: Nc1cccc(c1)C(O)=O

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[b-Cyclodextrin](1).[3-Aminobenzoic acid]	1.80			25.0		Kenneth A. Connors 1995