[ CAS No. 635-93-8 ] {[proInfo.proName]}

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2D 3D

Structure of 635-93-8 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 635-93-8 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 635-93-8 ]

SDS Specification

Alternatived Products of [ 635-93-8 ]

Product Details of [ 635-93-8 ]

CAS No. :	635-93-8	MDL No. :	MFCD00003331
Formula :	C₇H₅ClO₂	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	FUGKCSRLAQKUHG-UHFFFAOYSA-N
M.W :	156.57	Pubchem ID :	12481
Synonyms :

Calculated chemistry of [ 635-93-8 ] Expand+

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	38.86
TPSA :	37.3 ?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) :	-6.18 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.27
Log Po/w (XLOGP3) :	1.52
Log Po/w (WLOGP) :	1.86
Log Po/w (MLOGP) :	1.39
Log Po/w (SILICOS-IT) :	2.14
Consensus Log Po/w :	1.64

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.15
Solubility :	1.12 mg/ml ; 0.00714 mol/l
Class :	Soluble
Log S (Ali) :	-1.91
Solubility :	1.92 mg/ml ; 0.0123 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.37
Solubility :	0.663 mg/ml ; 0.00424 mol/l
Class :	Soluble

Medicinal Chemistry

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

Safety of [ 635-93-8 ]

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

Application In Synthesis of [ 635-93-8 ]

* 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 [ 635-93-8 ]
Downstream synthetic route of [ 635-93-8 ]

[ 635-93-8 ] Synthesis Path-Upstream 1~1

1
[ 635-93-8 ]
[ 83823-06-7 ]

Reference： [1] Indian Journal of Chemistry, Section B: Organic Chemistry Including Medicinal Chemistry, 1982, vol. 21, # 4, p. 344 - 347
[2] Indian Journal of Chemistry, Section B: Organic Chemistry Including Medicinal Chemistry, 1982, vol. 21, # 4, p. 344 - 347
[3] Archiv der Pharmazie, 2012, vol. 345, # 10, p. 767 - 770
[4] RSC Advances, 2014, vol. 4, # 102, p. 58397 - 58403
[5] Bioorganic and Medicinal Chemistry, 2019, vol. 27, # 7, p. 1382 - 1390

[ 635-93-8 ] Synthesis Path-Downstream 1~10

1
[ 1836-05-1 ]
[ 635-93-8 ]
[ 1774-67-0 ]

Reference： [1]Monatshefte fur Chemie,1965,vol. 96,p. 450 - 460

2
[ 1569-16-0 ]
[ 635-93-8 ]
[ 123302-61-4 ]

Reference： [1]Indian Journal of Chemistry - Section B Organic and Medicinal Chemistry,1989,vol. 28,p. 362 - 364

3
[ 526-08-9 ]
[ 635-93-8 ]
Sulphaphenazole 5-chlorosalicylaldimine [ No CAS ]

Reference： [1]Revue Roumaine de Chimie,1992,vol. 37,p. 433 - 438

4
[ 5683-31-8 ]
[ 635-93-8 ]
4-chloro-2-formylphenyl 3-trimethylsilylpropiolate [ No CAS ]

Reference： [1]Chemistry - A European Journal,2005,vol. 11,p. 5408 - 5418

5
[ 635-93-8 ]
[ 13589-72-5 ]

Yield	Reaction Conditions	Operation in experiment
93%	With hydroxylamine-O-sulfonic acid; In water;	Reference Example 1 5-chloro-2-hydroxybenzonitrile 5-chloro-2-hydroxybenzaldehyde (300 g, 1.92 mol) and hydroxylamine-O-sulfonic acid (260 g, 2.30 mol) were suspended in water (4.5 L) at room temperature, which was then stirred at 60 C. for 7 hours. Water (3 L) was added to the reaction mixture, which was then cooled with ice, followed by filtering a crystal before further washing with water (1.5 L). The precipitated crystal was suspended in water (1.5 L), filtered, washed with water, and subjected to tray drying at 50 C. for 22 hours to obtain 272 g of the title compound (white crystal, yield: 93%). 1H-NMR(CDCl3)delta:6.94(1H, d, J=8.8 Hz), 7.42(1H, dd, J=8.8, 2.9 Hz), 7.47(1H, d, J=2.9 Hz)

Reference： [1]Patent: WO2006/115130,2006,A1 .Location in patent: Page/Page column 53-54
[2]Patent: US2007/117866,2007,A1
[3]Gazzetta Chimica Italiana,1959,vol. 89,p. 1009,1013
[4]Journal of Molecular Recognition,2012,vol. 25,p. 352 - 360
[5]Journal of Organic Chemistry,2015,vol. 80,p. 1229 - 1234
[6]Patent: CN107286076,2017,A

6
[ 51175-79-2 ]
[ 635-93-8 ]
[ 1001336-41-9 ]

Yield	Reaction Conditions	Operation in experiment
	With potassium carbonate; potassium iodide; In N,N-dimethyl-formamide; at 140℃; for 1.66667h;	EXAMPLE 10a; Preparation of intermediate 1-(4-chloro-2-formyl-phenoxy)-cyclobutanecarboxylic acid methyl ester; To a mixture of 5-chloro-2-hydroxy-benzaldehyde (10 g, 64 mmol), KI (3 g) and K2CO3 (13 g, 94 mmol) in DMF (100 mL) was added <strong>[51175-79-2]1-bromo-cyclobutanecarboxylic acid methyl ester</strong> (15 g, 77 mmol). The mixture was heated at 140 C. for 1.5 h. Then additional <strong>[51175-79-2]1-bromo-cyclobutanecarboxylic acid methyl ester</strong> (0.5 g, 2.6 mmol) was added and the mixture was heated at 140 C. for additional 10 min, cooled to room temperature and partitioned between ethyl acetate and water. The organic layer was washed with water, dried over anhydrous Na2SO4, concentrated to give the title compound as dark oil (18 g).
	With potassium carbonate; In N,N-dimethyl-formamide; at 140℃; for 1.5h;	Example 46; Preparation of intermediate l-(4-chloro-2-formyl-phenoxy)-cyc Io butanecarboxylic acid methyl ester; M.W. 268.70 C13H13C1O4A mixture of 5-chloro-2-hydroxy-benzaldehyde (10 g, 64 mmol), 1-bromo- cyclobutanecarboxylic acid methyl ester (15 g, 77 mmol), K2CO3 (13 g, 94 mmol) in DMF (100 mL) was heated at 140 0C for 1.5 h. Then the mixture was partitioned between ethyl acetate and water, the organic layer was washed with water 4 times, dried over anhydrous Na2SO4, concentrated to give crude product as dark oil (18 g ).

Reference： [1]Patent: US2009/163512,2009,A1 .Location in patent: Page/Page column 15
[2]Patent: WO2010/121995,2010,A1 .Location in patent: Page/Page column 40

7
[ 635-93-8 ]
[ 39900-62-4 ]
[ 13589-72-5 ]

Reference： [1]Journal of Organic Chemistry,2015,vol. 80,p. 8657 - 8667

8
[ 57497-39-9 ]
[ 635-93-8 ]
[ 255051-96-8 ]

Reference： [1]ACS Catalysis,2016,vol. 6,p. 84 - 91

9
[ 10167-97-2 ]
[ 635-93-8 ]
(E)-4-chloro-2-(((5-methoxypyridin-2-yl)imino)methyl)phenol [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
79%	In ethanol; for 6h;Reflux;	5-chloro-2-hydroxybenzaldehyde(0.78g 5 mmol) and 5-methoxypyridin-2-amine (0.62g 5 mmol) were added to the roundbottom flask with 20 ml absolute ethanol. Refluxing for 6h, then, themixture was cooled to room temperature. The precipitated solid was acrude product, which was washed four times with ethanol to obtain thetitle ligand. Light yellow solid: 79percent. m.p.157.2?163.5 °C. 1H NMR(400 MHz, DMSO) delta ppm=13.12 (s, 1H,OH), 9.44 (s, 1H, CH), 8.27 (s,1H, ArH), 7.79 (s, 1H, ArH), 7.55?7.57 (d, 1H, ArH), 7.48?7.54 (t, 2H,ArH), 7.01?7.46 (d,1H, ArH), 3.90 (s, 3H, CH3). 13C NMR (126 MHz,CDCl3) delta 164.80 (s), 164.26 (s), 161.23 (s), 154.76 (s), 150.90 (s),136.02 (s), 134.40 (s), 122.64 (s), 120.17 (s), 113.06 (s), 107.30 (s),101.03 (s), 55.87 (s), 55.44 (s). MS (ESI) (CH2Cl2) m/z: 261.00 (M?1).Anal. Calcd. For C13H11ClN2O2: C, 59.44; H, 4.22; N, 13.50; O,12.18;Found: C,59.49; H, 4.37; N, 13.59; O,12.87;

Reference： [1]Dyes and Pigments,

10
[ 7474-78-4 ]
[ 635-93-8 ]
2-(5-chloro-2-hydroxyphenyl)-1H-benzo[d]imidazole-5-sulfonic acid [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
85%	With sodium metabisulfite; In ethanol; water; for 24h;Reflux;	General procedure: To a solution of the appropriate 3,4-diaminobenzene derivative (1ad)(2 mmol) in ethanol (15 mL) 2.85 N aqueous solution of sodium metabisulphite (1.6 mL) and the appropriate substituted arylaldehyde(2 mmol) were added. The reaction mixture was heated at reflux for 24 h. The solvent was then evaporated under reduced pressure. The residue was added with HCl 1 N (10 mL), the formed precipitate was filtered off, washed with water (3×10 mL) and purified by crystallization from the adequate solvent to give the title compounds.Following the general procedure benzimidazoles 3 [19], 4 [20], 5 [21],7 [24], 6, 32 and 33 [15] were prepared and their analytical and spectral data are in agreement with those reported in literature.

Reference： [1]Bioorganic Chemistry,2019

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Technical Information

? Acidity of Phenols ? Alkyl Halide Occurrence ? Barbier Coupling Reaction ? Baylis-Hillman Reaction ? Benzylic Oxidation ? Birch Reduction ? Blanc Chloromethylation ? Bucherer-Bergs Reaction ? Chan-Lam Coupling Reaction ? Clemmensen Reduction ? Complex Metal Hydride Reductions ? Corey-Chaykovsky Reaction ? Corey-Fuchs Reaction ? Electrophilic Substitution of the Phenol Aromatic Ring ? Etherification Reaction of Phenolic Hydroxyl Group ? Fischer Indole Synthesis ? Friedel-Crafts Reaction ? General Reactivity ? Grignard Reaction ? Halogenation of Phenols ? Hantzsch Dihydropyridine Synthesis ? Henry Nitroaldol Reaction ? Hiyama Cross-Coupling Reaction ? Horner-Wadsworth-Emmons Reaction ? Hydride Reductions ? Hydrogenolysis of Benzyl Ether ? Julia-Kocienski Olefination ? Kinetics of Alkyl Halides ? Knoevenagel Condensation ? Kumada Cross-Coupling Reaction ? Leuckart-Wallach Reaction ? McMurry Coupling ? Meerwein-Ponndorf-Verley Reduction ? Mukaiyama Aldol Reaction ? Nozaki-Hiyama-Kishi Reaction ? Oxidation of Phenols ? Passerini Reaction ? Paternò-Büchi Reaction ? Pechmann Coumarin Synthesis ? Petasis Reaction ? Pictet-Spengler Tetrahydroisoquinoline Synthesis ? Preparation of Aldehydes and Ketones ? Preparation of Alkylbenzene ? Preparation of Amines ? Prins Reaction ? Reactions of Aldehydes and Ketones ? Reactions of Alkyl Halides with Reducing Metals ? Reactions of Amines ? Reactions of Benzene and Substituted Benzenes ? Reformatsky Reaction ? Reimer-Tiemann Reaction ? Schlosser Modification of the Wittig Reaction ? Schmidt Reaction ? Stetter Reaction ? Stille Coupling ? Stobbe Condensation ? Substitution and Elimination Reactions of Alkyl Halides ? Suzuki Coupling ? Tebbe Olefination ? Ugi Reaction ? Vilsmeier-Haack Reaction ? Wittig Reaction ? Wolff-Kishner Reduction

Historical Records

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[ 635-93-8 ]

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[ CAS No. 635-93-8 ] {[proInfo.proName]}

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Related Doc. of [ 635-93-8 ]

Product Details of [ 635-93-8 ]

Calculated chemistry of [ 635-93-8 ] Expand+

Physicochemical Properties

Pharmacokinetics

Lipophilicity

Druglikeness

Water Solubility

Medicinal Chemistry

Safety of [ 635-93-8 ]

Application In Synthesis of [ 635-93-8 ]

[ 635-93-8 ] Synthesis Path-Upstream 1~1

[ 635-93-8 ] Synthesis Path-Downstream 1~10

Technical Information

Related Functional Groups of [ 635-93-8 ]

Aryls

Chlorides

Aldehydes

Precautionary Statements-General

Prevention

Response

Storage

Disposal

Physical hazards

Health hazards

Environmental hazards

Inquiry

Related Functional Groups of
[ 635-93-8 ]