[ CAS No. 2380-84-9 ] {[proInfo.proName]}

Name: 2380-84-9|1H-Indol-7-ol|97%
Brand: Ambeed
SKU: A236648
Price: 27.0 USD
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Inaccessible (Haz class 6.1), International	USD 150+
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Quality Control of [ 2380-84-9 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 2380-84-9 ]

SDS Specification

Alternatived Products of [ 2380-84-9 ]

Product Details of [ 2380-84-9 ]

CAS No. :	2380-84-9	MDL No. :	MFCD00152102
Formula :	C₈H₇NO	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ORVPXPKEZLTMNW-UHFFFAOYSA-N
M.W :	133.15	Pubchem ID :	2737651
Synonyms :

Calculated chemistry of [ 2380-84-9 ]

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	1.0
Num. H-bond donors :	2.0
Molar Refractivity :	40.32
TPSA :	36.02 Å²

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.91 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.14
Log Po/w (XLOGP3) :	1.69
Log Po/w (WLOGP) :	1.87
Log Po/w (MLOGP) :	0.91
Log Po/w (SILICOS-IT) :	2.1
Consensus Log Po/w :	1.54

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-2.4
Solubility :	0.535 mg/ml ; 0.00402 mol/l
Class :	Soluble
Log S (Ali) :	-2.06
Solubility :	1.16 mg/ml ; 0.00868 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.67
Solubility :	0.282 mg/ml ; 0.00212 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.13

Safety of [ 2380-84-9 ]

Signal Word:	Danger	Class:
Precautionary Statements:	P264-P270-P280-P301+P312-P305+P351+P338-P310-P330-P501	UN#:
Hazard Statements:	H302-H318	Packing Group:
GHS Pictogram:

Application In Synthesis of [ 2380-84-9 ]

* All experimental methods are cited from the reference, please refer to the original source for details. We do not guarantee the accuracy of the content in the reference.

Upstream synthesis route of [ 2380-84-9 ]
Downstream synthetic route of [ 2380-84-9 ]

[ 2380-84-9 ] Synthesis Path-Upstream 1~2

1
[ 876862-89-4 ]
[ 2380-84-9 ]
[ 20289-27-4 ]

Reference： [1] Tetrahedron Letters, 2006, vol. 47, # 6, p. 969 - 972

2
[ 2380-84-9 ]
[ 108-24-7 ]
[ 5526-13-6 ]

Reference： [1] Journal of the Chemical Society, 1952, p. 2525
[2] Journal of Organic Chemistry, 1986, vol. 51, # 26, p. 5436 - 5439

[ 2380-84-9 ] Synthesis Path-Downstream 1~88

2
[ 28095-48-9 ]
[ 2380-84-9 ]

Reference： [1]Journal of the Chemical Society,1952,p. 2525

4
[ 2380-84-9 ]
[ 56-45-1 ]
[ 25198-02-1 ]

Reference： [1]Recueil des Travaux Chimiques des Pays-Bas,1990,vol. 109,p. 287 - 297
[2]Chemistry - A European Journal,2018,vol. 24,p. 10028 - 10031

5
[ 2380-84-9 ]
[ 108-24-7 ]
[ 127560-96-7 ]
[ 127560-97-8 ]
[ 127560-98-9 ]
[ 127560-99-0 ]

Reference： [1]Tetrahedron,1989,vol. 45,p. 6749 - 6760
[2]Tetrahedron,1989,vol. 45,p. 6749 - 6760

6
[ 2380-84-9 ]
[ 590-17-0 ]
[ 135328-50-6 ]

Yield	Reaction Conditions	Operation in experiment
	With potassium carbonate; In acetonitrile; at 0 - 20℃; for 3.02h;	In a 100 mL roundbottom flask equipped with a magnetic stirrer and rubber septum, 7-HYDROXY-LH-INDOLE (1.66 g. , 12.48 mmol) was dissolved 50 mL anhydrous acetonitrile. The flask was charged with potassium carbonate (6. 88 G., 49.9 mmol) and cooled to 0C. While stirring, bromoacetonitrile (1.64 g. , 13.73 mmol) was added dropwise over two minutes. The reaction mixture was allowed to warm to ambient temperature and STIRRINGWAS continued for three hours. The solution was washed with water (2 x 30 mL) and brine (1 x 30 mL), dried over MGS04 and concentrated in vacuo. The resulting oily brown residue was purified by flash chromatography (95: 5 ethyl acetate: hexanes to 85: 15 ethyl acetate: hexanes over 30 minutes) to give (LH-INDOL-7- yloxy) -acetonitrile as a crystalline solid (0.244 g.) ms : (M-H)-= 171. 2.

Reference： [1]Synthetic Communications,1991,vol. 21,p. 611 - 617
[2]Patent: WO2004/50085,2004,A1 .Location in patent: Page 57

7
[ 2380-84-9 ]
[ 141871-20-7 ]

Reference： [1]Journal of the Chemical Society. Perkin transactions II,1992,p. 657 - 662

8
[ 2380-84-9 ]
[ 141871-21-8 ]

Reference： [1]Journal of the Chemical Society. Perkin transactions II,1992,p. 657 - 662

9
[ 128428-61-5 ]
[ 2380-84-9 ]

Reference： [1]Recueil des Travaux Chimiques des Pays-Bas,1990,vol. 109,p. 287 - 297

10
[ 135328-49-3 ]
[ 2380-84-9 ]

Reference： [1]Bioscience, Biotechnology and Biochemistry,2009,vol. 73,p. 1764 - 1772
[2]Synthetic Communications,1991,vol. 21,p. 611 - 617
[3]Organic Process Research and Development,2006,vol. 10,p. 776 - 783

11
[ 111795-92-7 ]
[ 2380-84-9 ]

Reference： [1]Liebigs Annalen der Chemie,1988,p. 203 - 208

12
[ 2380-84-9 ]
[ 542-69-8 ]
[ 852391-54-9 ]

Yield	Reaction Conditions	Operation in experiment
90%	With potassium carbonate; In butyraldehyde; at 55℃; for 12h;	To a stirred solution of <strong>[2380-84-9]7-hydroxyindole</strong> and potassium carbonate (325 mg, 2.35 mmol) in methyl ethyl ketone (2.4 mL) was added iodobutane (1.24 mL, 10.8 mmol) at room temperature. After the mixture was heated at 55 C. for 12 h the solvent was removed and water was added. The mixture was extracted with EtOAc (3 times), dried over anhydrous MgSO4, filtered and evaporated. After chromatographic purification on silica gel, 7-n-butoxyindole was obtained in 90% yield (310 mg).

Reference： [1]Patent: US2005/119260,2005,A1 .Location in patent: Page/Page column 39
[2]Bioorganic and Medicinal Chemistry Letters,2005,vol. 15,p. 5039 - 5044

13
[ 876862-89-4 ]
[ 2380-84-9 ]
[ 20289-27-4 ]

Reference： [1]Tetrahedron Letters,2006,vol. 47,p. 969 - 972

14
[ 2380-84-9 ]
[ 79-37-8 ]
(7-hydroxy-1H-indol-3-yl)oxoacetyl chloride [ No CAS ]

Reference： [1]Angewandte Chemie - International Edition,2005,vol. 44,p. 2957 - 2959

15
[ 2380-84-9 ]
[ 6948-30-7 ]
[ 109-77-3 ]
[ 475576-80-8 ]

Reference： [1]Journal of Medicinal Chemistry,2007,vol. 50,p. 2858 - 2864

16
[ 2380-84-9 ]
[ 591-31-1 ]
[ 109-77-3 ]
2-Amino-3-cyano-4-(3-methoxyphenyl)-4H-indolo[7,6-b]pyran [ No CAS ]

Reference： [1]Journal of Medicinal Chemistry,2007,vol. 50,p. 2858 - 2864

17
[ 2380-84-9 ]
[ 24964-64-5 ]
[ 109-77-3 ]
2-Amino-3-cyano-4-(3-cyano-phenyl)-4H-indolo[7,6-b]pyran [ No CAS ]

Reference： [1]Journal of Medicinal Chemistry,2007,vol. 50,p. 2858 - 2864

18
[ 2380-84-9 ]
[ 99972-15-3 ]
2-Amino-4-(3-bromo-4-hydroxy-5-methoxyphenyl)-3-cyano-4H-indolo[7,6-b]pyran [ No CAS ]

Reference： [1]Journal of Medicinal Chemistry,2007,vol. 50,p. 2858 - 2864

19
[ 2380-84-9 ]
[ 26495-19-2 ]
2-Amino-3-cyano-4-(3,5-dimethoxyphenyl)-4H-indolo[7,6-b]pyran [ No CAS ]

Reference： [1]Journal of Medicinal Chemistry,2007,vol. 50,p. 2858 - 2864

20
[ 2380-84-9 ]
[ 86-81-7 ]
[ 109-77-3 ]
2-Amino-3-cyano-4-(3,4,5-trimethoxyphenyl)-4H-indolo[7,6-b]pyran [ No CAS ]

Reference： [1]Journal of Medicinal Chemistry,2007,vol. 50,p. 2858 - 2864

21
[ 2380-84-9 ]
(7-hydroxy-1H-indol-3-yl)oxothioacetic acid S-phenyl ester [ No CAS ]

Reference： [1]Angewandte Chemie - International Edition,2005,vol. 44,p. 2957 - 2959

22
[ 2380-84-9 ]
N-[4-(3-amidinoureido)butyl]-2-(7-hydroxy-1H-indol-3-yl)-2-oxoacetamide [ No CAS ]

Reference： [1]Angewandte Chemie - International Edition,2005,vol. 44,p. 2957 - 2959

23
[ 2380-84-9 ]
[ 910624-63-4 ]

Reference： [1]Bioorganic and Medicinal Chemistry Letters,2005,vol. 15,p. 5039 - 5044

24
[ 2380-84-9 ]
5-(7-butoxy-1H-indol-3-ylmethyl)-3-methyl-imidazolidine-2,4-dione [ No CAS ]

Reference： [1]Bioorganic and Medicinal Chemistry Letters,2005,vol. 15,p. 5039 - 5044

25
[ 2380-84-9 ]
5-[1-(7-Butoxy-1H-indol-3-yl)-meth-(Z)-ylidene]-3-methyl-imidazolidine-2,4-dione [ No CAS ]

Reference： [1]Bioorganic and Medicinal Chemistry Letters,2005,vol. 15,p. 5039 - 5044

26
[ 2380-84-9 ]
3-(3-formyl-1H-indol-7-yloxy)-propionitrile [ No CAS ]