OpenMolDB

4-amino-phthalimide

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
162.15	4	2	1.06				JN_V_1	None		Not checked

SMILES: Nc1ccc2C(=O)NC(=O)c2c1

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[a-Cyclodextrin](1).[4-amino-phthalimide]	1.96				fluorescence spectroscopy	Véronique Wintgens 2004
[b-Cyclodextrin](1).[4-amino-phthalimide]	2.32				fluorescence spectroscopy	Véronique Wintgens 2004

4-benzylpyridine

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
169.22	1	0	2.67				SF_C1308	None		Not checked

SMILES: C(c1ccccc1)c2ccncc2

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[b-Cyclodextrin](1).[4-benzylpyridine]	3.55	2.91	7.0	25.0	NMR spectroscopy	Dona1 H. Macartney 1993

4-biphenylacetic acid

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
212.24	2	1	2.98				SF_C1705	None		Not checked

SMILES: OC(=O)Cc1ccc(cc1)c2ccccc2

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[b-Cyclodextrin](1).[4-biphenylacetic acid]	2.43		7.4	37.0	UV-vis spectroscopy	Francesco Castelli 1992

4-bromophenol

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
173.01	1	1	2.15				JN_56	None		Not checked

SMILES: Oc1ccc(Br)cc1

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[a-Cyclodextrin](1).[4-bromophenol]	2.40	1.48	3.5	25.0	absorption spectroscopy, NMR	Sanyo Hamai 1997
[b-Cyclodextrin](1).[4-bromophenol]	2.49	1.00	3.5	25.0	absorption spectroscopy, NMR	Sanyo Hamai 1997

4-bromophenolate ion

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
172.00	0	0	2.59				JN_56x	None		Not checked

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

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[a-Cyclodextrin](1).[4-bromophenolate ion]	2.98		10.28	25.0	absorption spectroscopy, NMR	Sanyo Hamai 1997
[b-Cyclodextrin](1).[4-bromophenolate ion]	3.04		10.28	25.0	absorption spectroscopy, NMR	Sanyo Hamai 1997

4-butylphenol

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
150.22	1	1	2.73				SF_C1688	None		Not checked

SMILES: CCCCc1ccc(O)cc1

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[b-Cyclodextrin](1).[4-butylphenol]	3.61	2.30	7.0	25.0	Fluorescence spectroscopy	Koji Kano 1992
[Heptakis(2,3,6-tri-O-Methyl)-b-Cyclodextrin](1).[4-butylphenol]	3.01	1.56	7.0	25.0	Fluorescence spectroscopy	Koji Kano 1992

4-chlorophenol

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
128.56	1	1	2.05				SF_C542	None		Not checked

SMILES: Oc1ccc(Cl)cc1

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[a-Cyclodextrin](1).[4-chlorophenol]	2.15		7.0	22.0	Circular dichroism spectroscopy	Sandra Monti 2005
[a-Cyclodextrin](1).[4-chlorophenol]	2.44	1.41	2.0	20.0	UV-vis spectroscopy	Miguel A. Garcia-Garibay 2001
[a-Cyclodextrin](1).[4-chlorophenol]	2.52	1.18	7.0	20.0	NMR spectroscopy	Miguel A. Garcia-Garibay 2001
[a-Cyclodextrin](1).[4-chlorophenol]	2.51			23.0	NIR spectroscopy	Chieu D. Tran 1995
[b-Cyclodextrin](1).[4-chlorophenol]	2.48		7.0	22.0	Circular dichroism spectroscopy	Sandra Monti 2005
[b-Cyclodextrin](1).[4-chlorophenol]	2.30		5.0	25.0	Capillary electrophoresis	Thomas Le Saux 2006
[b-Cyclodextrin](1).[4-chlorophenol]	2.20		5.0	25.0	Microchip electrophoresis	Thomas Le Saux 2006
[b-Cyclodextrin](1).[4-chlorophenol]	2.63	1.83	2.0	20.0	UV-vis spectroscopy	Miguel A. Garcia-Garibay 2001
[b-Cyclodextrin](1).[4-chlorophenol]	2.62	1.20	7.0	20.0	NMR spectroscopy	Miguel A. Garcia-Garibay 2001
[b-Cyclodextrin](1).[4-chlorophenol]	2.57			23.0	NIR spectroscopy	Chieu D. Tran 1995

4-chlorophenol

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
128.56	1	1	2.05				SF_C617	None		Not checked

SMILES: Oc1ccc(Cl)cc1

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref

4-chlorophenol

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
128.56	1	1	2.05				SF_C778	None		Not checked

SMILES: Oc1ccc(Cl)cc1

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref

4-chlorophenol

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
128.56	1	1	2.05				VR_C03	None		Not checked

SMILES: Oc1ccc(Cl)cc1

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref

4-chlorophenolate

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
127.55	0	0	2.48				VR_C04	None		Not checked

SMILES: [O-]c1ccc(Cl)cc1

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[a-Cyclodextrin](1).[4-chlorophenolate]	2.18			23.0	NIR spectroscopy	Chieu D. Tran 1995
[b-Cyclodextrin](1).[4-chlorophenolate]	2.35			23.0	NIR spectroscopy	Chieu D. Tran 1995

4-cyanophenol

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
119.12	2	1	1.26				JN_53	None		Not checked

SMILES: Oc1ccc(cc1)C#N

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[a-Cyclodextrin](1).[4-cyanophenol]	2.08	1.30	3.05	25.0	absorption spectroscopy, NMR	Sanyo Hamai 1997
[b-Cyclodextrin](1).[4-cyanophenol]	2.52	1.48	3.05	25.0	absorption spectroscopy, NMR	Sanyo Hamai 1997

4-cyanophenolate

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
118.11	1	0	1.70				JN_53x	None		Not checked

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

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[a-Cyclodextrin](1).[4-cyanophenolate]	2.76	1.70	10.28	25.0	absorption spectroscopy, NMR	Sanyo Hamai 1997
[a-Cyclodextrin](1).[4-cyanophenolate]	2.80		10.3	25.0	absorption spectroscopy, NMR	Sanyo Hamai 1997
[b-Cyclodextrin](1).[4-cyanophenolate]	2.36	1.48	10.28	25.0	absorption spectroscopy, NMR	Sanyo Hamai 1997

4-cyclohexylbutan-1-ol

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
156.27	1	1	2.73				SF_C1620	None		Not checked

SMILES: OCCCCC1CCCCC1

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[a-Cyclodextrin](1).[4-cyclohexylbutan-1-ol]	2.99	2.20	7.0	25.0	Calorimetry	Giuseppina Castronuovo 2002
[a-Cyclodextrin](1).[4-cyclohexylbutan-1-ol]	2.30	1.11		25.0	Calorimetry	Giuseppina Castronuovo 2002

4-ethyl-phenol

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
122.16	1	1	1.95				SF_C1246	None		Not checked

SMILES: CCc1ccc(O)cc1

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[b-Cyclodextrin](1).[4-ethyl-phenol]	2.81	1.45	6.0	20.0	Fluorescence spectroscopy	Wieslaw Wiczk 2005
[b-Cyclodextrin](1).[4-ethyl-phenol]	2.66	0.95	6.0	25.0	Calorimetry	Wieslaw Wiczk 2005