[ CAS No. 633328-88-8 ] {[proInfo.proName]}

Name: 633328-88-8|3-Bromo-1H-pyrazolo[4,3-c]pyridine|97%
Brand: Ambeed
SKU: A182853
Price: 13.0 USD
Availability: InStock
Rating: 98 (29 reviews)

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3d Animation Molecule Structure of 633328-88-8

Structure of 633328-88-8 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 633328-88-8 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 633328-88-8 ]

SDS Specification

Alternatived Products of [ 633328-88-8 ]

Product Details of [ 633328-88-8 ]

CAS No. :	633328-88-8	MDL No. :	MFCD11518973
Formula :	C₆H₄BrN₃	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	NUCFNMOPTGEHQA-UHFFFAOYSA-N
M.W :	198.02	Pubchem ID :	45789669
Synonyms :

Calculated chemistry of [ 633328-88-8 ]

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	41.59
TPSA :	41.57 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) :	-6.44 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.82
Log Po/w (XLOGP3) :	1.51
Log Po/w (WLOGP) :	1.72
Log Po/w (MLOGP) :	0.95
Log Po/w (SILICOS-IT) :	2.28
Consensus Log Po/w :	1.46

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.69
Solubility :	0.409 mg/ml ; 0.00207 mol/l
Class :	Soluble
Log S (Ali) :	-1.99
Solubility :	2.02 mg/ml ; 0.0102 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-3.4
Solubility :	0.0797 mg/ml ; 0.000403 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.7

Safety of [ 633328-88-8 ]

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P264-P270-P301+P310+P330-P405-P501	UN#:	2811
Hazard Statements:	H301	Packing Group:	Ⅲ
GHS Pictogram:

Application In Synthesis of [ 633328-88-8 ]

* 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 [ 633328-88-8 ]
Downstream synthetic route of [ 633328-88-8 ]

[ 633328-88-8 ] Synthesis Path-Upstream 1~1

1
[ 114077-82-6 ]
[ 633328-88-8 ]

Reference： [1] Patent: WO2017/127371, 2017, A1,

[ 633328-88-8 ] Synthesis Path-Downstream 1~28

1
[ 633328-88-8 ]
[ 2905-23-9 ]
[ 1392809-27-6 ]

Yield	Reaction Conditions	Operation in experiment
	With sodium hydride; In tetrahydrofuran; mineral oil; at 0 - 20℃;	Example 16 4-(l-(2-chlorophenylsulfonyl)-lH-pyrazolo[4,3-clpyridin-3-yl)benzoic acidi) To a solution of 3-bromo-lH-pyrazolo[4,3-c]pyridine (198 mg, 1,0 mmol) in 10 ml THF was added portion wise at 0 C sodium hydride (101 mg, 4 mmol, 95%). After addition was complete, 2-chlorobenzenesulfonyl chloride (495 mg, 2.347 mmol) was added and the reaction mixture was stirred overnight at room temperature. The reaction mixture was quenched by the addition of water. The product was extracted into ethyl acetate and the organic layer was washed with brine. The organic solvent was evaporated under reduced pressure to give 3-bromo- 1 -(2-chlorophenylsulfonyl)- lH-pyrazolor4,3-c1pyridine as a yellow oil. The product was used in the next step without further purification.
	With sodium hydride; In tetrahydrofuran; at 0 - 20℃;	To a solution of <strong>[633328-88-8]3-bromo-1H-pyrazolo[4,3-c]pyridine</strong> (198 mg, 1,0 mmol) in 10 ml THF was added portion wise at 0 C sodium hydride (101 mg, 4 mmol, 95%). After addition was complete, 2-chlorobenzenesulfonyl chloride (495 mg, 2.347 mmol) was added and the reaction mixture was stirred overnight at room temperature. The reaction mixture was quenched by the addition of water. The product was extracted into ethyl acetate and the organic layer was washed with brine. The organic solvent was evaporated under reduced pressure to give 3-bromo-1-(2-chlorophenylsulfonyl)-1H-pyrazolo[4,3-c]pyridine as a yellow oil. The product was used in the next step without further purification.

Reference： [1]Patent: WO2012/106995,2012,A1 .Location in patent: Page/Page column 72-73
[2]Patent: EP2487159,2012,A1 .Location in patent: Page/Page column 25

2
[ 633328-88-8 ]
[ 2905-23-9 ]
[ 1392809-28-7 ]

Reference： [1]Patent: EP2487159,2012,A1

3
[ 633328-88-8 ]
1-(1-(2-chloro-6-(trifluoromethyl)benzoyl)-1H-pyrazolo[4,3-b]pyridin-3-yl)-3-methylpiperidine-4-carboxylic acid [ No CAS ]

Reference： [1]Patent: WO2014/26330,2014,A1

4
[ 633328-88-8 ]
[ 1561772-56-2 ]

Reference： [1]Patent: WO2014/26330,2014,A1

5
[ 633328-88-8 ]
[ 1561769-32-1 ]

Reference： [1]Patent: WO2014/26330,2014,A1

6
2-chloro-6-(trifluoromethyl)benzoyl chloride [ No CAS ]
[ 633328-88-8 ]
[ 1414958-43-2 ]

Yield	Reaction Conditions	Operation in experiment
46%	With dmap; triethylamine; In dichloromethane; at 40℃; for 3.0h;	Step 1. Preparation of (3-bromo-lH-pyrazolo[4,3-b]pyridin-l-yl)(2-chloro-6- (trifluoromethyl)phenyl)methanone (i-1). To a flask was added 3-bromo-lH-pyrazolo[4,3-b]pyridine (i-la) (3.2 g, 16.2 mmol), 2- chloro-6-(trifluoromethyl)benzoyl chloride 2 (3.9 g, 16.2 mmol), DMAP (1.97 g, 16.2 mmol) and DCM (60 mL), followed by the addition of TEA (3.26 g, 32.4 mmol) slowly. The reaction mixture was stirred at 40C for 3h. The mixture was diluted with H20, and the organic layer was separated. The aqueous layer was extracted with CH2C12. The combined organics were washed with H20, brine, dried over Na2S04, and concentrated. The residue was purified by flash chromatography (Petroleum/EtOAc, 5/1) to afford 3.0 g (46%) of the title compound. LCMS (ESI) calc'd for Ci4H6BrClF3N30 [M+H]+: 406, found: 406.

Reference： [1]Patent: WO2014/26330,2014,A1 .Location in patent: Page/Page column 37-38

7
1H-pyrazolo[4,3-c]pyridine [ No CAS ]
[ 633328-88-8 ]

Yield	Reaction Conditions	Operation in experiment
34.3%	With bromine; acetic acid; at 20℃; for 72.0h;	To a solution of 1H-pyrazolo[4,3-cjpyridine(2) (8 g, 67.2 mmol) in AcOH (100.0mL), was added bromine (5. lmL, 0.1 mol) at room temperature. The reaction was stirred at room temperature for 72 h and quenched with 10 % NaOH (aq.) to pH 12. The organics wereseparated. The aqueous layer was extracted again with EA (lOx 100 mL). The organic phases were combined, dried over Na2504, volatile components were removed under vacuum andthe residue was purified by column chromatography on silica gel (gradi em: DCMMeOH = 200:1 50 / 1) to give the title product (4.5 g, yield 34,3 %). ?H-T?MR (400 MHz, CDC13): oe13.32 (br, 1H), 9.06 (s, 1H), 8.54 (d, J= 5.6 Hz, 1H), 7.43 (d, J= 5.6 Hz, 1H). LCMS: mlz= 198, 200 [M+Hj

Reference： [1]Patent: WO2017/127371,2017,A1 .Location in patent: Page/Page column 22; 23

8
[ 114077-82-6 ]
[ 633328-88-8 ]