[ CAS No. 41926-06-1 ] {[proInfo.proName]}

Name: 41926-06-1|7-Amino-1-methylindazole|98%
Brand: Ambeed
SKU: A120340
Rating: 96 (40 reviews)

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Quality Control of [ 41926-06-1 ]

COA NMR CNMR HPLC LC-MS

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SDS Specification

Alternatived Products of [ 41926-06-1 ]

Product Details of [ 41926-06-1 ]

CAS No. :	41926-06-1	MDL No. :	MFCD09870043
Formula :	C₈H₉N₃	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	FKQDTYKVWIDGNT-UHFFFAOYSA-N
M.W :	147.18	Pubchem ID :	18545442
Synonyms :

Calculated chemistry of [ 41926-06-1 ]

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.12
Num. rotatable bonds :	0
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	45.4
TPSA :	43.84 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) :	-6.57 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.23
Log Po/w (XLOGP3) :	0.89
Log Po/w (WLOGP) :	1.16
Log Po/w (MLOGP) :	0.84
Log Po/w (SILICOS-IT) :	0.71
Consensus Log Po/w :	0.97

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.92
Solubility :	1.77 mg/ml ; 0.0121 mol/l
Class :	Very soluble
Log S (Ali) :	-1.4
Solubility :	5.92 mg/ml ; 0.0402 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.09
Solubility :	1.19 mg/ml ; 0.00807 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.59

Safety of [ 41926-06-1 ]

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P273-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335-H412	Packing Group:	N/A
GHS Pictogram:

Application In Synthesis of [ 41926-06-1 ]

* 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 [ 41926-06-1 ]
Downstream synthetic route of [ 41926-06-1 ]

[ 41926-06-1 ] Synthesis Path-Upstream 1~4

1
[ 77-78-1 ]
[ 2942-42-9 ]
[ 90223-02-2 ]
[ 41926-06-1 ]

Reference： [1] Heterocycles, 2006, vol. 68, # 12, p. 2595 - 2605

2
[ 58706-36-8 ]
[ 41926-06-1 ]

Reference： [1] Journal of Medicinal Chemistry, 2002, vol. 45, # 3, p. 740 - 743
[2] Journal of the Chemical Society, 1955, p. 2412,2419
[3] Tetrahedron, 2005, vol. 61, # 34, p. 8218 - 8225
[4] Bioorganic and Medicinal Chemistry, 2006, vol. 14, # 4, p. 1078 - 1088

3
[ 77-78-1 ]
[ 2942-42-9 ]
[ 90223-02-2 ]
[ 41926-06-1 ]

Reference： [1] Heterocycles, 2006, vol. 68, # 12, p. 2595 - 2605

4
[ 2942-42-9 ]
[ 41926-06-1 ]

Reference： [1] Bioorganic and Medicinal Chemistry, 2006, vol. 14, # 4, p. 1078 - 1088
[2] Tetrahedron, 2005, vol. 61, # 34, p. 8218 - 8225
[3] Journal of Medicinal Chemistry, 2002, vol. 45, # 3, p. 740 - 743
[4] Journal of the Chemical Society, 1955, p. 2412,2419

[ 41926-06-1 ] Synthesis Path-Downstream 1~24

1
[ 41926-06-1 ]
1-methyl-1H-indazol-7-ol [ No CAS ]

Reference： [1]Journal of the Chemical Society,1955,p. 2412,2419

2
[ 58706-36-8 ]
[ 41926-06-1 ]

Reference： [1]Journal of Medicinal Chemistry,2002,vol. 45,p. 740 - 743
[2]Journal of the Chemical Society,1955,p. 2412,2419
[3]Tetrahedron,2005,vol. 61,p. 8218 - 8225
[4]Bioorganic and Medicinal Chemistry,2006,vol. 14,p. 1078 - 1088

3
[ 41926-06-1 ]
[ 5398-69-6 ]
[ 369652-64-2 ]

Reference： [1]Journal of Medicinal Chemistry,2002,vol. 45,p. 740 - 743

4
[ 41926-06-1 ]
[ 98-68-0 ]
[ 864724-72-1 ]

Reference： [1]Tetrahedron,2005,vol. 61,p. 8218 - 8225
[2]Bioorganic and Medicinal Chemistry,2006,vol. 14,p. 1078 - 1088

5
[ 77-78-1 ]
[ 2942-42-9 ]
[ 90223-02-2 ]
[ 41926-06-1 ]

Reference： [1]Heterocycles,2006,vol. 68,p. 2595 - 2605

6
[ 41926-06-1 ]
4-methoxy-N-methyl-N-(1-methyl-7-indazolyl)benzenesulfonamide [ No CAS ]

Reference： [1]Bioorganic and Medicinal Chemistry,2006,vol. 14,p. 1078 - 1088

7
[ 2942-42-9 ]
[ 41926-06-1 ]

Reference： [1]Bioorganic and Medicinal Chemistry,2006,vol. 14,p. 1078 - 1088
[2]Tetrahedron,2005,vol. 61,p. 8218 - 8225
[3]Journal of Medicinal Chemistry,2002,vol. 45,p. 740 - 743
[4]Journal of the Chemical Society,1955,p. 2412,2419

8
[ 41926-06-1 ]
imidazol-1-yl-(1-methyl-1H-1,2,6,11-tetraaza-cyclopenta[a]anthracen-10-yl)-methanone [ No CAS ]

Reference： [1]Journal of Medicinal Chemistry,2002,vol. 45,p. 740 - 743

9
[ 41926-06-1 ]
[ 369652-78-8 ]

Reference： [1]Journal of Medicinal Chemistry,2002,vol. 45,p. 740 - 743

10
[ 41926-06-1 ]
1-methyl-1H-1,2,6,11-tetraaza-cyclopenta[a]anthracene-10-carboxylic acid (2-dimethylamino-ethyl)-amide [ No CAS ]

Reference： [1]Journal of Medicinal Chemistry,2002,vol. 45,p. 740 - 743

11
[ 41926-06-1 ]
[ 594-44-5 ]
N-(1-methyl-1H-indazol-7-yl)ethanesulfonamide [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
67.7%	With pyridine; In dichloromethane; at 20℃; for 5.0h;	A solution of i-methyl-iH-indazol-7-amine (0.500 g, 3.397 mmol), pyridine (0.328 mL, 4.077 mmol) and ethanesulfonyl chloride (0.385 mL, 4.077 mmol) in dichloromethane (20 mL) was stirred at the room temperature for 5 hr. Then, water was added to the reaction mixture, followed by extraction with dichloromethane. The organic layer was washed with aqueous iN-hydrochloric acid solution, dried with anhydrous MgSO4, filtered, and concentrated in vacuo. The title compound was used without further purification (N-( i-methyl-i H-indazol-7-yl)ethanesulfonamide, 0.550 g,67.7 %, yellow solid).

Reference： [1]Patent: WO2017/18803,2017,A1 .Location in patent: Paragraph 2081; 2082; 2083

12
[ 41926-06-1 ]
N-(4-(5-(difluoromethyl)-1,3,4-oxadiazol-2-yl)-2-fluorobenzyl)-N-(1-methyl-1H-indazol7-yl)ethanesulfonamide [ No CAS ]

Reference： [1]Patent: WO2017/18803,2017,A1

13
[ 41926-06-1 ]
methyl 3-fluoro-4-((N-(1-methyl-1H-indazol-7-yl)ethylsulfonamido)methyl)benzoate [ No CAS ]

Reference： [1]Patent: WO2017/18803,2017,A1

14
[ 41926-06-1 ]
N-(2-fluoro-4-(hydrazinecarbonyl)benzyl)-N-(1-methyl-1H-indazol-7-yl)ethanesulfonamide [ No CAS ]

Reference： [1]Patent: WO2017/18803,2017,A1

15
[ 41926-06-1 ]
methyl 6-((N-( 1-methyl-1 H-indazol-7-yl)ethylsulfonamido)methyl)nicotinate [ No CAS ]

Reference： [1]Patent: WO2017/18803,2017,A1

16
[ 41926-06-1 ]
N-((5-(5-(difluoromethyl)-1,3,4-oxadiazol-2-yl)pyridin-2-yl)methyl)-N-(1-methyl-1H-indazol-7-yl)ethanesulfonamide [ No CAS ]

Reference： [1]Patent: WO2017/18803,2017,A1

17
[ 41926-06-1 ]
N-((5-(hydrazinecarbonyl)pyridin-2-yl)methyl)-N-(1-methyl-1H-indazol-7-yl)ethanesulfonamide [ No CAS ]

Reference： [1]Patent: WO2017/18803,2017,A1

18
[ 41926-06-1 ]
methyl 3-fluoro-4-((4-methyl-N-(1-methyl-1H-indazol-7-yl)piperazine-1-carboxamido)methyl)benzoate [ No CAS ]