[ CAS No. 497959-29-2 ] {[proInfo.proName]}

Name: 497959-29-2|(2-Chloro-4-fluorophenyl)hydrazine hydrochloride|98%
Brand: Ambeed
SKU: A128943
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2D 3D

Structure of 497959-29-2 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 497959-29-2 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 497959-29-2 ]

SDS Specification

Alternatived Products of [ 497959-29-2 ]

Product Details of [ 497959-29-2 ]

CAS No. :	497959-29-2	MDL No. :	MFCD03788524
Formula :	C₆H₇Cl₂FN₂	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	QELCWIMDZKOJBU-UHFFFAOYSA-N
M.W :	197.04	Pubchem ID :	24721049
Synonyms :

Calculated chemistry of [ 497959-29-2 ]

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	2.0
Molar Refractivity :	45.58
TPSA :	38.05 Å²

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.59 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	2.69
Log Po/w (WLOGP) :	2.8
Log Po/w (MLOGP) :	2.72
Log Po/w (SILICOS-IT) :	1.42
Consensus Log Po/w :	1.93

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.09
Solubility :	0.159 mg/ml ; 0.000805 mol/l
Class :	Soluble
Log S (Ali) :	-3.14
Solubility :	0.142 mg/ml ; 0.000722 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.97
Solubility :	0.209 mg/ml ; 0.00106 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.83

Safety of [ 497959-29-2 ]

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

Application In Synthesis of [ 497959-29-2 ]

* 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 [ 497959-29-2 ]

[ 497959-29-2 ] Synthesis Path-Downstream 1~16

1
[ 497959-29-2 ]
[ 24424-99-5 ]
[ 928053-40-1 ]

Yield	Reaction Conditions	Operation in experiment
75%	With triethylamine; In methanol; at 0 - 75℃;	Intermediate 33: N'-(2-Chloro-4-fluoro-phenyl)-hydrazinecarboxylic acid tert-butyl ester Triethylamine (21.3 mL, 153 mmol) was added in one portion to a cooled (~0 C.) mixture of <strong>[497959-29-2]2-chloro-4-fluorophenylhydrazine hydrochloride</strong> (10 g, 50.8 mmol) and methanol (100 mL). Di-tert-butyl dicarbonate (12.2 g, 55.9 mmol) was added and the reaction mixture was stirred at 0 C. for 5 min, at 75 C. (oil-bath temperature) for 7 h, and then at room temperature overnight. The solvent was evaporated and ethyl acetate (300 mL) was added. The solution was washed with water (100 mL) and brine (100 mL), dried (magnesium sulfate), filtered, and evaporated. The residue was taken up in 5% ethyl acetate/hexeanes. The glass vessel was scratched and the mixture was stored in the freezer. The solid was filtered off and washed with hexane to give N'-(2-chloro-4-fluoro-phenyl)-hydrazinecarboxylic acid tert-butyl ester (9.88 g, 75%).

Reference： [1]Patent: US2007/49632,2007,A1 .Location in patent: Page/Page column 27

2
[ 497959-29-2 ]
[ 1034890-95-3 ]
[ 1170061-90-1 ]

Reference： [1]Journal of Medicinal Chemistry,2009,vol. 52,p. 4329 - 4337

3
[ 497959-29-2 ]
[ 765-87-7 ]
[ 1259490-51-1 ]