[ CAS No. 4018-65-9 ] {[proInfo.proName]}

,{[proInfo.pro_purity]}

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

2D 3D

Structure of 4018-65-9 * Storage: {[proInfo.prStorage]}

Purity	Size	Price	VIP Price	USA Stock *0-1 Day	Global Stock *5-7 Days	Quantity
{[ item.p_purity ]}	{[ item.pr_size ]}	Inquiry	{[ getRatePrice(item.pr_usd, 1,1,item.pr_is_large_size_no_price) ]} {[ getRatePrice(item.pr_usd,item.pr_rate,1,item.pr_is_large_size_no_price) ]}	{[ getRatePrice(item.pr_usd, 1,1,item.pr_is_large_size_no_price) ]}	Inquiry {[ getRatePrice(item.pr_usd,item.pr_rate,item.mem_rate,item.pr_is_large_size_no_price) ]} {[ getRatePrice(item.pr_usd,1,item.mem_rate,item.pr_is_large_size_no_price) ]}	{[ item.pr_usastock ]}		{[ item.pr_chinastock ]}	{[ item.pr_remark ]}	Login		Inquiry

Please Login or Create an Account to: See VIP prices and availability

Cart0 Add to My Favorites Add to My Favorites Bulk Inquiry Inquiry Add To Cart

Search after Editing

* Storage: {[proInfo.prStorage]}

* Shipping: {[proInfo.prShipping]}

For Research Only 120K+ Compounds Competitive Price 1-2 Day Shipping

Quality Control of [ 4018-65-9 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 4018-65-9 ]

SDS Specification

Alternatived Products of [ 4018-65-9 ]

Product Citations

Discovery of Polymorphism in Cocrystals of 5-Fluorouracil and New Solid Phases Involving Halogenated Catechols

Clara Stuedemann ; University of Iowa,2023.

Abstract: Crystal engineering allows researchers to predict and modulate the behavior of molecules leading to improvement of physical properties without changing the intrinsic structure of the molecules. Recent methods of synthesis in the solid state use mechanochemistry to promote the self-assembly of cocrystals. Advantages of solid-state synthesis include meeting several of the 12 principles of green chemistry. Most notably, solid-state synthesis reduces derivatives, minimizes waste, and uses minimal solvent. This thesis work describes two sets of results. The first project involves three cocrystals of the anticancer agent 5-fluorouracil (5-fu): (5-fu)·(3,3’-bpe), (5-fu)·(4,4’-bpe), and a new polymorph of 2(5-fu)·(2,2’-bpe). We explored possible solvent effects on the two forms of 2(5-fu)·(2,2’-bpe) and report that methanol, 1:1 methanol:ethanol, acetonitrile and ethyl acetate yielded the previously reported form I while ethanol, hexane, isopropyl, and chloroform resulted in form II. Water is also reported as a unique solvent as it produced a mixture of both forms. In the second part of this thesis, we describe the discovery of three novel cocrystals, (3CC)·(2,2’-bpe) and 3(3CC)·2.5(2,2’-bpe) using 3-chlorocatechol (3CC); and 3-bromocatechol (3BC), (3BC)·(2,2’-bpe) as unsymmetrical templates for potential [2+2] photocycloadditions in the solid state. The products were analyzed using powder and single X-ray diffraction (PXRD and SCXRD)

Purchased from AmBeed: 14381-51-2 ; 4018-65-9

Product Details of [ 4018-65-9 ]

CAS No. :	4018-65-9	MDL No. :	MFCD00143111
Formula :	C₆H₅ClO₂	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	GQKDZDYQXPOXEM-UHFFFAOYSA-N
M.W :	144.56	Pubchem ID :	19928
Synonyms :

Calculated chemistry of [ 4018-65-9 ] Expand+

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	2.0
Num. H-bond donors :	2.0
Molar Refractivity :	35.5
TPSA :	40.46 ?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 :	Yes
Log Kp (skin permeation) :	-5.86 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.27
Log Po/w (XLOGP3) :	1.86
Log Po/w (WLOGP) :	1.75
Log Po/w (MLOGP) :	1.41
Log Po/w (SILICOS-IT) :	1.55
Consensus Log Po/w :	1.57

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.4
Solubility :	0.574 mg/ml ; 0.00397 mol/l
Class :	Soluble
Log S (Ali) :	-2.33
Solubility :	0.675 mg/ml ; 0.00467 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.84
Solubility :	2.09 mg/ml ; 0.0145 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	1.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.27

Safety of [ 4018-65-9 ]

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

Application In Synthesis of [ 4018-65-9 ]

* 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 [ 4018-65-9 ]

[ 4018-65-9 ] Synthesis Path-Downstream 1~12

1
[ 4018-65-9 ]
[ 3577-37-5 ]

Reference： [1]Chemische Berichte,1930,vol. 63,p. 1931,1933

2
[ 4018-65-9 ]
1,2-bis-benzoyloxy-3-chloro-benzene [ No CAS ]

Reference： [1]Chemische Berichte,1930,vol. 63,p. 1931,1933

3
[ 4018-65-9 ]
[ 56961-34-3 ]

Reference： [1]Zeitschrift fur Naturforschung,1959,vol. 14b,p. 741
[2]Chemische Berichte,1911,vol. 44,p. 2179
[3]Chemische Berichte,1911,vol. 44,p. 2179

4
[ 583-63-1 ]
[ 2138-22-9 ]
[ 4018-65-9 ]

Reference： [1]Chemische Berichte,1911,vol. 44,p. 2179

5
[ 90282-99-8 ]
[ 4018-65-9 ]

Reference： [1]Journal of the American Chemical Society,1955,vol. 77,p. 5314,5317

6
[ 120-80-9 ]
[ 2138-22-9 ]
[ 4018-65-9 ]

Reference： [1]Gazzetta Chimica Italiana,1898,vol. 28 I,p. 222
[2]Chemische Berichte,1930,vol. 63,p. 1931,1933

7
[ 108-43-0 ]
[ 2138-22-9 ]
[ 4018-65-9 ]

Reference： [1]Tetrahedron,1991,vol. 47,p. 4429 - 4434

8
[ 865-50-9 ]
[ 4018-65-9 ]
2-trideuteriomethoxy-3-chlorophenol [ No CAS ]

Reference： [1]Organic Mass Spectrometry,1984,vol. 19,p. 96 - 100

9
[ 865-50-9 ]
[ 4018-65-9 ]
2-trideuteriomethoxy-6-chlorophenol [ No CAS ]

Reference： [1]Organic Mass Spectrometry,1984,vol. 19,p. 96 - 100

10
[ 865-50-9 ]
[ 4018-65-9 ]
1,2-dimethoxy-d3-3-chlorobenzene [ No CAS ]

Reference： [1]Organic Mass Spectrometry,1987,vol. 22,p. 70 - 74

11
[ 4018-65-9 ]
[ 76572-57-1 ]

Reference： [1]Journal of Organic Chemistry,1994,vol. 59,p. 4001 - 4003
[2]Bioscience, Biotechnology and Biochemistry,2009,vol. 73,p. 1425 - 1428

12
[ 4018-65-9 ]
[ 77-76-9 ]
[ 127666-06-2 ]

Reference： [1]Synthetic Communications,1992,vol. 22,p. 151 - 157

Recommend Products

Same Skeleton Products

Related Products

Isomers

Technical Information

? Acidity of Phenols ? Alkyl Halide Occurrence ? Chan-Lam Coupling Reaction ? Electrophilic Substitution of the Phenol Aromatic Ring ? Etherification Reaction of Phenolic Hydroxyl Group ? General Reactivity ? Grignard Reaction ? Halogenation of Phenols ? Hiyama Cross-Coupling Reaction ? Kinetics of Alkyl Halides ? Kumada Cross-Coupling Reaction ? Oxidation of Phenols ? Pechmann Coumarin Synthesis ? Preparation of Aldehydes and Ketones ? Reactions of Alkyl Halides with Reducing Metals ? Reactions of Amines ? Reactions of Benzene and Substituted Benzenes ? Reimer-Tiemann Reaction ? Stille Coupling ? Substitution and Elimination Reactions of Alkyl Halides ? Suzuki Coupling

Historical Records

Related Functional Groups of
[ 4018-65-9 ]

Aryls

[ 615-67-8 ]

2-Chlorobenzene-1,4-diol

Similarity: 0.89

[ 933-78-8 ]

2,3,5-Trichlorophenol

Similarity: 0.85

[ 2138-22-9 ]

4-Chlorobenzene-1,2-diol

Similarity: 0.84

[ 1984-58-3 ]

1,4-Dichloro-2-methoxybenzene

Similarity: 0.83

[ 591-35-5 ]

3,5-Dichlorophenol

Similarity: 0.82

Chlorides