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[ CAS No. 2516-95-2 ] {[proInfo.proName]}

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2D 3D

Chemical Structure| 2516-95-2

Chemical Structure| 2516-95-2

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Quality Control of [ 2516-95-2 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 2516-95-2 ]

SDS Specification

Alternatived Products of [ 2516-95-2 ]

Product Citations

Product Details of [ 2516-95-2 ]

CAS No. :	2516-95-2	MDL No. :	MFCD00007290
Formula :	C₇H₄ClNO₄	Boiling Point :	-
Linear Structure Formula :	C₆H₃Cl(NO₂)(COOH)	InChI Key :	ZKUYSJHXBFFGPU-UHFFFAOYSA-N
M.W :	201.56	Pubchem ID :	17286
Synonyms :

Calculated chemistry of [ 2516-95-2 ] Expand+

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	2
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	47.23
TPSA :	83.12 ?2

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.02 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.84
Log Po/w (XLOGP3) :	2.13
Log Po/w (WLOGP) :	1.95
Log Po/w (MLOGP) :	1.11
Log Po/w (SILICOS-IT) :	-0.26
Consensus Log Po/w :	1.15

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.64
Solubility :	0.461 mg/ml ; 0.00228 mol/l
Class :	Soluble
Log S (Ali) :	-3.51
Solubility :	0.0627 mg/ml ; 0.000311 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.77
Solubility :	3.4 mg/ml ; 0.0169 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.76

Safety of [ 2516-95-2 ]

Signal Word:	Danger	Class:	9
Precautionary Statements:	P273-P280-P301+P312+P330-P302+P352-P305+P351+P338+P310	UN#:	3077
Hazard Statements:	H302-H315-H318-H335-H400	Packing Group:	Ⅲ
GHS Pictogram:

Application In Synthesis of [ 2516-95-2 ]

* 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.

Upstream synthesis route of [ 2516-95-2 ]
Downstream synthetic route of [ 2516-95-2 ]

[ 2516-95-2 ] Synthesis Path-Upstream 1~1

1
[ 2516-95-2 ]
[ 150683-30-0 ]

Reference： [1] Bioorganic and Medicinal Chemistry, 1999, vol. 7, # 8, p. 1743 - 1754

[ 2516-95-2 ] Synthesis Path-Downstream 1~1

1
[ 2516-95-2 ]
[ 610-37-7 ]

Yield	Reaction Conditions	Operation in experiment
96.5%	With sodium hydroxide; In water; for 72.0h;Inert atmosphere;	5-Chloro-2-nitrobenzoic acid (32.00 g, 0.159 mol),Dissolved in 15% aqueous sodium hydroxide solution,The reaction was refluxed under N2 for 72h.After completion of the reaction, the pH of the solution was adjusted to 1.0, extracted with ethyl acetate, the combined ethyl acetate layers were dried over anhydrous sodium sulfate,The solvent was distilled off under reduced pressure to give 28.05 g of 5-hydroxy-2-nitrobenzoic acid in a yield of 96.5%.
90%	With potassium hydroxide; In water; for 24.0h;Reflux;	Step 1: (0332) Potassium hydroxide aqueous solution (13.8 g, 248 mmol, 40 ml) was added into 5-chloro-2-nitrobenzoic acid 11-a (5 g, 24.8 mmol) and the mixture was stirred at reflux for 24 hours. The pH value of the reaction mixture was adjusted to 2 with concentrated hydrochloric acid under ice-cooling, the precipitated solid was filtered and dried to give 11-b as a white solid (4.1 g, yield: 90%).
	With sodium hydroxide; In water; for 18.0h;Heating / reflux;	124.6 g (0.618 mol) of 5-chloro-2-nitro-benzoic acid (Fluka Buchs, Switzerland) are heated under reflux in an aqueous sodium hydroxide solution [197.8 g (4.94 mol) of NaOH in 1. 231 water] for 18 h. The cold reaction mixture is extracted several times with ether-ethyl acetate, washed with brine and dried over sodium sulfate. The raw material is crystallized from iso- propyl ether-hexane. The crystals are filtered off and dried at 50C (high-vacuum). mp: 167- 171 C ; MS: 182 (M+-1) ; HPLC: tut=6. 315 min (Grad 1).

	With hydrogenchloride; sodium hydroxide; In water;	EXAMPLE 45 Preparation of 5-hydroxy-2-nitrobenzoic acid A mixture of 5.0 l. of water, 800 g. of sodium hydroxide and 504 g. of 5-chloro-2-nitrobenzoic acid was refluxed for 24 hours. The solution was cooled and acidified with 1.75 l. of concentrated hydrochloric acid. The acidic aqueous mixture was extracted three times with 1.5 l. of ether. The combined ether extracts were dried over anhydrous magnesium sulfate, filtered through Celite and evaporated to a light yellow solid (473 g.). This material was recrystallized from ether-petroleum ether to yield 298 g. of 5-hydroxy-2-nitrobenzoic acid, mp 167-169 (65.2%).
	With potassium hydroxide; potassium hydrogencarbonate; In water; dimethyl sulfoxide;	Step 1. 5-Hydroxy-2-nitrobenzoic acid. 5-Chloro-2-nitrobenzoic acid (100 g) in 800 ml dimethylsulfoxide was treated with 112 g powdered KOH with cooling, 170 ml anhydrous alcohol added and the mixture stirred 2 hours at 25 and then left overnight. The mixture was kept at 28 for about 8 hours, then overnight at 0, warmed to room temperature and 3.5 liters of water added. The mixture was acidified with HCl, 1 kg NaCl added and extracted with ethyl acetate. The extract was washed with water, dried, 50 g KHCO3 in 500 ml water added, diluted to 2 liters, and the ethyl acetate blown off with a stream of nitrogen. The solution was acidified and filtered to give 56 g product, m.128-30.

Reference： [1]Chemistry - A European Journal,2013,vol. 19,p. 14654 - 14664
[2]Patent: CN106478548,2017,A .Location in patent: Paragraph 0019-0020; 0035-0036; 0051-0052; 0067-0068
[3]Patent: US2017/158680,2017,A1 .Location in patent: Paragraph 0330; 0331; 0332
[4]Patent: WO2003/97641,2003,A2 .Location in patent: Page/Page column 63
[5]Patent: US4348396,1982,A
[6]Patent: US4205173,1980,A

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Technical Information

? Alkyl Halide Occurrence ? Arndt-Eistert Homologation ? Benzylic Oxidation ? Birch Reduction ? Blanc Chloromethylation ? Friedel-Crafts Reaction ? General Reactivity ? Grignard Reaction ? Hiyama Cross-Coupling Reaction ? Hunsdiecker-Borodin Reaction ? Hydrogenolysis of Benzyl Ether ? Kinetics of Alkyl Halides ? Kumada Cross-Coupling Reaction ? Passerini 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 ? Stille Coupling ? Substitution and Elimination Reactions of Alkyl Halides ? Suzuki Coupling ? Ugi Reaction ? Vilsmeier-Haack Reaction

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