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[ CAS No. 56961-25-2 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}

2D 3D

Chemical Structure| 56961-25-2

Chemical Structure| 56961-25-2

Structure of 56961-25-2 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 56961-25-2 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 56961-25-2 ]

SDS Specification

Alternatived Products of [ 56961-25-2 ]

Product Citations

Product Details of [ 56961-25-2 ]

CAS No. :	56961-25-2	MDL No. :	MFCD00017091
Formula :	C₇H₅Cl₂NO₂	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	UHXYYTSWBYTDPD-UHFFFAOYSA-N
M.W :	206.03	Pubchem ID :	42061
Synonyms :

Calculated chemistry of [ 56961-25-2 ] Expand+

Physicochemical Properties

Num. heavy atoms :	12
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 :	47.83
TPSA :	63.32 ?2

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) :	-5.72 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.35
Log Po/w (XLOGP3) :	2.59
Log Po/w (WLOGP) :	2.28
Log Po/w (MLOGP) :	1.07
Log Po/w (SILICOS-IT) :	1.8
Consensus Log Po/w :	1.82

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-3.05
Solubility :	0.182 mg/ml ; 0.000885 mol/l
Class :	Soluble
Log S (Ali) :	-3.57
Solubility :	0.0556 mg/ml ; 0.00027 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.65
Solubility :	0.461 mg/ml ; 0.00224 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.29

Safety of [ 56961-25-2 ]

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P305+P351+P338	UN#:
Hazard Statements:	H315-H319-H335	Packing Group:
GHS Pictogram:

Application In Synthesis of [ 56961-25-2 ]

* 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 [ 56961-25-2 ]

[ 56961-25-2 ] Synthesis Path-Downstream 1~1

1
[ 7664-93-9 ]
[ 56961-25-2 ]
[ 51-39-8 ]

Yield	Reaction Conditions	Operation in experiment
	With acetic acid; sodium nitrite;copper(I) chloride; In hydrogenchloride;	(i) 3,4,5-Trichlorobenzoic acid To a stirred solution of 4-amino-3,5-dichlorobenzoic acid (Lancaster synthesis; 28g) in a mixture of concentrated sulphuric acid (200ml) and acetic acid (140ml) was added sodium nitrite (11.28g) in portions over 30 minutes. The mixture was stirred at room temperature for 5 hours then added slowly to a vigorously stirred suspension of freshly prepared cuprous chloride (20g) in concentrated hydrochloric acid (360ml). After standing overnight the precipitate was filtered, washed with water and dried in vacuo at 100C to provide the title compound. 28.6g, mp. 197-199C.

Reference： [1]Patent: EP459819,1991,A2

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Isomers

Technical Information

? Alkyl Halide Occurrence ? Arndt-Eistert Homologation ? Benzylic Oxidation ? Birch Reduction ? Blanc Chloromethylation ? Buchwald-Hartwig C-N Bond and C-O Bond Formation Reactions ? Chan-Lam Coupling Reaction ? Friedel-Crafts Reaction ? General Reactivity ? Grignard Reaction ? Hiyama Cross-Coupling Reaction ? Hunsdiecker-Borodin Reaction ? Hydride Reductions ? Hydrogenolysis of Benzyl Ether ? Kinetics of Alkyl Halides ? Kumada Cross-Coupling Reaction ? Leuckart-Wallach Reaction ? Mannich Reaction ? Passerini Reaction ? Petasis Reaction ? Preparation of Alkylbenzene ? Preparation of Amines ? Preparation of Carboxylic Acids ? Reactions of Alkyl Halides with Reducing Metals ? Reactions of Amines ? Reactions of Benzene and Substituted Benzenes ? Reactions of Carboxylic Acids ? Schmidt Reaction ? Specialized Acylation Reagents-Ketenes ? Specialized Acylation Reagents-Vilsmeier Reagent ? Stille Coupling ? Substitution and Elimination Reactions of Alkyl Halides ? Suzuki Coupling ? Ugi Reaction ? Vilsmeier-Haack Reaction

Historical Records

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P304 + P340	IF INHALED: Remove victim to fresh air and Keep at rest in a position comfortable for breathing.
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P335 + P334	Brush off loose particles from skin. Immerse in cool water/wrap in wet bandages.
P337 + P313	IF eye irritation persists: Get medical advice/attention.
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H200	Unstable explosive
H201	Explosive; mass explosion hazard
H202	Explosive; severe projection hazard
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