[ CAS No. 102735-84-2 ] {[proInfo.proName]}

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Quality Control of [ 102735-84-2 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 102735-84-2 ]

SDS Specification

Alternatived Products of [ 102735-84-2 ]

Product Details of [ 102735-84-2 ]

CAS No. :	102735-84-2	MDL No. :	MFCD07781535
Formula :	C₈H₅ClN₂O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	XQELXOTYHCBYAI-UHFFFAOYSA-N
M.W :	180.59	Pubchem ID :	22055864
Synonyms :

Calculated chemistry of [ 102735-84-2 ] Expand+

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	46.49
TPSA :	45.75 ?2

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) :	-6.0 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.63
Log Po/w (XLOGP3) :	1.98
Log Po/w (WLOGP) :	2.03
Log Po/w (MLOGP) :	1.08
Log Po/w (SILICOS-IT) :	2.78
Consensus Log Po/w :	1.7

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.7
Solubility :	0.364 mg/ml ; 0.00201 mol/l
Class :	Soluble
Log S (Ali) :	-2.57
Solubility :	0.49 mg/ml ; 0.00271 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.47
Solubility :	0.0606 mg/ml ; 0.000336 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.37

Safety of [ 102735-84-2 ]

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302	Packing Group:	N/A
GHS Pictogram:

Application In Synthesis of [ 102735-84-2 ]

* 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.

Downstream synthetic route of [ 102735-84-2 ]

[ 102735-84-2 ] Synthesis Path-Downstream 1~14

1
[ 754948-43-1 ]
[ 102735-84-2 ]

Reference： [1]Journal of the American Chemical Society,1986,vol. 108,p. 4115 - 4119

2
[ 102735-90-0 ]
[ 102735-84-2 ]

Yield	Reaction Conditions	Operation in experiment
51%	With manganese(IV) oxide; In ethyl acetate; at 20℃;	(c) Step 3 A solution of (5-chloro-1H-indazol-3-yl)methanol (0.208 g, 1.14 mmol) in ethyl acetate (10 mL) was added with manganese dioxide (0.991 g, 11.4 mmol), and the mixture was stirred overnight at room temperature. The reaction mixture was filtered through Celite, then the filtrate was concentrated, and the resulting residue was purified by silica gel column chromatography (chloroform/methanol) to obtain 5-chloro-1H-indazole-3-carbaldehyde (0.106 g, 51%). 1H NMR (300 MHz, DMSO-d6) delta 7.53 (dd, J = 2.2, 8.8 Hz, 1H), 7.77 (d, J = 8.8 Hz, 1H), 8.11 (d, J = 2.2 Hz, 1H), 10.18 (s, 1H), 14.36 (br s, 1H).

Reference： [1]Journal of the American Chemical Society,1986,vol. 108,p. 4115 - 4119
[2]Patent: EP2565192,2013,A1 .Location in patent: Paragraph 0359

3
[ 1077-95-8 ]
[ 102735-84-2 ]

Reference： [1]Journal of the American Chemical Society,1986,vol. 108,p. 4115 - 4119
[2]Patent: EP2565192,2013,A1

4
[ 17422-32-1 ]
[ 102735-84-2 ]

Yield	Reaction Conditions	Operation in experiment
	With hydrogenchloride; sodium nitrite; In 1,4-dioxane; water; for 2.0h;pH 2.5;Protection from light;	A 0.25 M aqueous solution of NaNO2 (1.0 equivalent) was brought to a pH of 2.5 by the addition of dilute HCl. Dioxane was added to the solution (10% by volume). The flask was protected from light with aluminum foil and 5-chloroindole (1.0 equivalent) was added slowly. The solution was stirred vigorously for 2 hours. The solution was then extracted with three portions of ethyl acetate. The organic layers were combined, washed with water, dried over MgSO4, filtered, and concentrated. The product was purified by flash chromatography (ethyl acetate:hexane, 1: 1, v/v) yielding 5-chloro-1H-indazole-3-carbaldehyde as a purple solid. LC/MS (m/z) 181.3 (MH+), Rt 2.7 minutes.

Reference： [1]RSC Advances,2018,vol. 8,p. 13121 - 13128
[2]Patent: US2003/207883,2003,A1 .Location in patent: Page/Page column 85

5
[ 496-72-0 ]
[ 102735-84-2 ]
5-Chloro-3-(5-methyl-1H-benzimidazol-2-yl)-1H-indazole [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	In ethanol; toluene; at 100℃; for 18.0h;	A flask was charged with <strong>[102735-84-2]5-chloro-1H-indazole-3-carbaldehyde</strong> (1.0 equivalent) and 3,4-diaminotoluene (1.0 equivalent) in toluene and ethanol (approximately 3:1). The flask was heated to 100 C. for 18 hours. The solvent was evaporated, and the residue purified by reverse phase HPLC to provide the desired product as a white solid. LC/MS (m/z) 283.1 (MH+), Rt 2.5 minutes.

Reference： [1]Patent: US2003/207883,2003,A1 .Location in patent: Page/Page column 85

6
[ 102735-84-2 ]
[ 1346150-27-3 ]