OpenMolDB

p-N,Ndimethylaminobenzoic acid

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
	None	None					SF_C1505	None

SMILES:

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[b-Cyclodextrin](1).[p-N,Ndimethylaminobenzoic acid]	2.17		7.0		Fluorescence spectroscopy	Minjoong Yoon 2001
[a-Cyclodextrin](1).[p-N,Ndimethylaminobenzoic acid]	0.70		7.0		Fluorescence spectroscopy	Minjoong Yoon 2001

p-Nitorophenol-modified b-CD

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
	None	None					SF_C889	None

SMILES:

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[a-Cyclodextrin](1).[p-Nitorophenol-modified b-CD]	1.82		4.6	25.0	Induced circular dichroism	Tetsuo Kuwabara 2002
[a-Cyclodextrin](1).[p-Nitorophenol-modified b-CD]	1.20		6.5	25.0	Induced circular dichroism	Tetsuo Kuwabara 2002

p-Nitorophenol-modified b-CD

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
	None	None					SF_C890	None

SMILES:

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref

p-Nitrobenzoate

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
166.11	2	0	0.48				SF_C208	None		Not checked

SMILES: [O-]C(=O)c1ccc(cc1)[N+]([O-])=O

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[a-Cyclodextrin](1).[p-Nitrobenzoate]	1.82	0.04	9.2	25.0	UV-vis spectroscopy	Agustín G. Asuero 2006

p-Nitrophenol

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
139.11	2	1	1.82				SF_C209	None		Not checked

SMILES: Oc1ccc(cc1)[N+]([O-])=O

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[a-Cyclodextrin](1).[p-Nitrophenol]	2.36	0.01	7.0	25.0	UV-vis spectroscopy	Agustín G. Asuero 2006

p-Tert-butylbenzyl-functionalized m-pyridylporphyrins

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
	None	None					SF_C763	None

SMILES:

Supramolecules

Name	log K	pH	T(°C)	Method	Ref
[Calix[4]arene-based β-cyclodextrin dimer](1).[p-Tert-butylbenzyl-functionalized m-pyridylporphyrins]	6.34	7.0	25.0	Microcalorimetry	Jurriaan Huskens 2001
[Calix[4]arene-based β-cyclodextrin dimer](2).[p-Tert-butylbenzyl-functionalized m-pyridylporphyrins]	5.26	7.0	25.0	Microcalorimetry	Jurriaan Huskens 2001
[Heptakis(2-O-methyl)-β-cyclodextrin](4).[p-Tert-butylbenzyl-functionalized m-pyridylporphyrins]	4.20	7.0	25.0	Microcalorimetry	Jurriaan Huskens 2001
[b-Cyclodextrin](4).[p-Tert-butylbenzyl-functionalized m-pyridylporphyrins]	4.40	7.0	25.0	Microcalorimetry	Jurriaan Huskens 2001

p-Tert-butylbenzyl-functionalized p-pyridylporphyrins

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
	None	None					SF_C762	None

SMILES:

Supramolecules

Name	log K	pH	T(°C)	Method	Ref
[Calix[4]arene-based β-cyclodextrin dimer](1).[p-Tert-butylbenzyl-functionalized p-pyridylporphyrins]	7.30	7.0	25.0	Microcalorimetry	Jurriaan Huskens 2001
[Calix[4]arene-based β-cyclodextrin dimer](2).[p-Tert-butylbenzyl-functionalized p-pyridylporphyrins]	6.60	7.0	25.0	Microcalorimetry	Jurriaan Huskens 2001
[Calix[4]arene-based β-cyclodextrin tetramer](1).[p-Tert-butylbenzyl-functionalized p-pyridylporphyrins]	9.70	7.0	25.0	Microcalorimetry	Jurriaan Huskens 2001
[Calix[4]arene-based β-cyclodextrin tetramer](2).[p-Tert-butylbenzyl-functionalized p-pyridylporphyrins]	6.70	7.0	25.0	Microcalorimetry	Jurriaan Huskens 2001
[Heptakis(2-O-methyl)-β-cyclodextrin](4).[p-Tert-butylbenzyl-functionalized p-pyridylporphyrins]	3.93	7.0	25.0	Microcalorimetry	Jurriaan Huskens 2001
[b-Cyclodextrin](4).[p-Tert-butylbenzyl-functionalized p-pyridylporphyrins]	4.54	7.0	25.0	Microcalorimetry	Jurriaan Huskens 2001

p-Xylene

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
106.17	0	0	2.30				NT_b0184	None		Not checked

SMILES: Cc1ccc(C)cc1

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[2-O-(2-Hydroxy)propyl-b-Cyclodextrin](1).[p-Xylene]	2.51			25.0	modified static head-space gas chromatography method (M-SHSGC)	Yoshihiro Saito 2005

p-Xylene

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
106.17	0	0	2.30				nt0873	None		Not checked

SMILES: Cc1ccc(C)cc1

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[a-Cyclodextrin](1).[p-Xylene]	1.75			25.0		Kenneth A. Connors 1995

p-Xylene

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
106.17	0	0	2.30				nt0874	None		Not checked

SMILES: Cc1ccc(C)cc1

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref

p-Xylene

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
106.17	0	0	2.30				nt1837	None		Not checked

SMILES: Cc1ccc(C)cc1

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[b-Cyclodextrin](1).[p-Xylene]	2.36			25.0		Kenneth A. Connors 1995

p-Xylene

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
106.17	0	0	2.30				nt1838	None		Not checked

SMILES: Cc1ccc(C)cc1

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref

p-Xylene

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
106.17	0	0	2.30				SF_C425	None		Not checked

SMILES: Cc1ccc(C)cc1

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[g-Cyclodextrin](1).[p-Xylene]	1.53			25.0		Toshio Shinbo 2004

p-amino-nitrobenzene

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
138.12	2	1	2.28				SF_C1199	None		Not checked

SMILES: Nc1ccc(cc1)[N+]([O-])=O

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[b-Cyclodextrin](1).[p-amino-nitrobenzene]	2.58	1.60	6.0	25.0	UV-vis spectroscopy	Renato Noto 2002
[b-Cyclodextrin](1).[p-amino-nitrobenzene]	2.54	1.48	8.0	25.0	UV-vis spectroscopy	Renato Noto 2002
[b-Cyclodextrin](1).[p-amino-nitrobenzene]	2.53	1.48	11.0	25.0	UV-vis spectroscopy	Renato Noto 2002
[mono-(6-amino-6-deoxy)-b-CD](1).[p-amino-nitrobenzene]	2.20	1.40	6.0	25.0	UV-vis spectroscopy	Renato Noto 2002
[mono-(6-amino-6-deoxy)-b-CD](1).[p-amino-nitrobenzene]	2.40	1.48	8.0	25.0	UV-vis spectroscopy	Renato Noto 2002
[mono-(6-amino-6-deoxy)-b-CD](1).[p-amino-nitrobenzene]	2.52	1.48	11.0	25.0	UV-vis spectroscopy	Renato Noto 2002
[mono-(6-N,N-dimethylamino-6-deoxy)-b-CD](1).[p-amino-nitrobenzene]	2.52	1.48	6.0	25.0	UV-vis spectroscopy	Renato Noto 2002
[mono-(6-N,N-dimethylamino-6-deoxy)-b-CD](1).[p-amino-nitrobenzene]	2.67	1.60	8.0	25.0	UV-vis spectroscopy	Renato Noto 2002
[mono-(6-N,N-dimethylamino-6-deoxy)-b-CD](1).[p-amino-nitrobenzene]	2.86	1.90	11.0	25.0	UV-vis spectroscopy	Renato Noto 2002
[mono-6-(2-aminoethyl)-amino-6-deoxy-b-CD](1).[p-amino-nitrobenzene]	2.59	1.40	6.0	25.0	UV-vis spectroscopy	Renato Noto 2002
[mono-6-(2-aminoethyl)-amino-6-deoxy-b-CD](1).[p-amino-nitrobenzene]	2.63	1.81	8.0	25.0	UV-vis spectroscopy	Renato Noto 2002
[mono-6-(2-aminoethyl)-amino-6-deoxy-b-CD](1).[p-amino-nitrobenzene]	2.41	1.60	11.0	25.0	UV-vis spectroscopy	Renato Noto 2002
[mono-6-(2-N,N-dimethylaminoethyl)-amino-6-deoxy-b-CD](1).[p-amino-nitrobenzene]	2.45	1.65	6.0	25.0	UV-vis spectroscopy	Renato Noto 2002
[mono-6-(2-N,N-dimethylaminoethyl)-amino-6-deoxy-b-CD](1).[p-amino-nitrobenzene]	2.54	1.70	8.0	25.0	UV-vis spectroscopy	Renato Noto 2002
[mono-6-(2-N,N-dimethylaminoethyl)-amino-6-deoxy-b-CD](1).[p-amino-nitrobenzene]	2.48	1.78	11.0	25.0	UV-vis spectroscopy	Renato Noto 2002

p-aminomethyl-nitrobenzene

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
152.15	2	1	2.28				SF_C1200	None		Not checked

SMILES: NCc1ccc(cc1)[N+]([O-])=O

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[b-Cyclodextrin](1).[p-aminomethyl-nitrobenzene]	3.03	1.90	6.0	25.0	UV-vis spectroscopy	Renato Noto 2002
[b-Cyclodextrin](1).[p-aminomethyl-nitrobenzene]	2.90	1.90	8.0	25.0	UV-vis spectroscopy	Renato Noto 2002
[b-Cyclodextrin](1).[p-aminomethyl-nitrobenzene]	2.75	1.78	11.0	25.0	UV-vis spectroscopy	Renato Noto 2002
[mono-(6-amino-6-deoxy)-b-CD](1).[p-aminomethyl-nitrobenzene]	2.28	1.90	6.0	25.0	UV-vis spectroscopy	Renato Noto 2002
[mono-(6-amino-6-deoxy)-b-CD](1).[p-aminomethyl-nitrobenzene]	2.32	1.90	8.0	25.0	UV-vis spectroscopy	Renato Noto 2002
[mono-(6-amino-6-deoxy)-b-CD](1).[p-aminomethyl-nitrobenzene]	2.71	1.78	11.0	25.0	UV-vis spectroscopy	Renato Noto 2002
[mono-(6-N,N-dimethylamino-6-deoxy)-b-CD](1).[p-aminomethyl-nitrobenzene]	2.78	1.78	6.0	25.0	UV-vis spectroscopy	Renato Noto 2002
[mono-(6-N,N-dimethylamino-6-deoxy)-b-CD](1).[p-aminomethyl-nitrobenzene]	2.84	1.95	8.0	25.0	UV-vis spectroscopy	Renato Noto 2002
[mono-(6-N,N-dimethylamino-6-deoxy)-b-CD](1).[p-aminomethyl-nitrobenzene]	3.13	2.00	11.0	25.0	UV-vis spectroscopy	Renato Noto 2002
[mono-6-(2-aminoethyl)-amino-6-deoxy-b-CD](1).[p-aminomethyl-nitrobenzene]	2.77	1.78	6.0	25.0	UV-vis spectroscopy	Renato Noto 2002
[mono-6-(2-aminoethyl)-amino-6-deoxy-b-CD](1).[p-aminomethyl-nitrobenzene]	2.80	1.70	8.0	25.0	UV-vis spectroscopy	Renato Noto 2002
[mono-6-(2-aminoethyl)-amino-6-deoxy-b-CD](1).[p-aminomethyl-nitrobenzene]	2.74	1.85	11.0	25.0	UV-vis spectroscopy	Renato Noto 2002
[mono-6-(2-N,N-dimethylaminoethyl)-amino-6-deoxy-b-CD](1).[p-aminomethyl-nitrobenzene]	2.79	1.85	6.0	25.0	UV-vis spectroscopy	Renato Noto 2002
[mono-6-(2-N,N-dimethylaminoethyl)-amino-6-deoxy-b-CD](1).[p-aminomethyl-nitrobenzene]	2.81	1.70	8.0	25.0	UV-vis spectroscopy	Renato Noto 2002
[mono-6-(2-N,N-dimethylaminoethyl)-amino-6-deoxy-b-CD](1).[p-aminomethyl-nitrobenzene]	2.85	1.95	11.0	25.0	UV-vis spectroscopy	Renato Noto 2002