[ CAS No. 618383-47-4 ] {[proInfo.proName]}

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2D 3D

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Quality Control of [ 618383-47-4 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 618383-47-4 ]

SDS Specification

Alternatived Products of [ 618383-47-4 ]

Product Details of [ 618383-47-4 ]

CAS No. :	618383-47-4	MDL No. :	MFCD04124288
Formula :	C₁₁H₉NO₄	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	WEFMAZCRNQZFAY-UHFFFAOYSA-N
M.W :	219.19	Pubchem ID :	1132970
Synonyms :

Calculated chemistry of [ 618383-47-4 ] Expand+

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	11
Fraction Csp3 :	0.09
Num. rotatable bonds :	3
Num. H-bond acceptors :	5.0
Num. H-bond donors :	1.0
Molar Refractivity :	55.39
TPSA :	72.56 ?2

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.32 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.59
Log Po/w (XLOGP3) :	1.86
Log Po/w (WLOGP) :	2.05
Log Po/w (MLOGP) :	0.76
Log Po/w (SILICOS-IT) :	1.77
Consensus Log Po/w :	1.61

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.68
Solubility :	0.456 mg/ml ; 0.00208 mol/l
Class :	Soluble
Log S (Ali) :	-3.01
Solubility :	0.217 mg/ml ; 0.000988 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.27
Solubility :	0.119 mg/ml ; 0.000543 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.5

Safety of [ 618383-47-4 ]

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 [ 618383-47-4 ]

* 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 [ 618383-47-4 ]

[ 618383-47-4 ] Synthesis Path-Downstream 1~11

1
[ 74903-79-0 ]
[ 471-25-0 ]
[ 618383-47-4 ]

Reference： [1]Journal of the American Chemical Society,2005,vol. 127,p. 210 - 216

2
[ 471-25-0 ]
[ 15500-73-9 ]
[ 618383-47-4 ]

Reference： [1]Journal of Organic Chemistry,2005,vol. 70,p. 7761 - 7764

3
[ 206055-86-9 ]
[ 618383-47-4 ]

Reference： [1]Journal of the Chinese Chemical Society,2007,vol. 54,p. 643 - 652
[2]Medicinal Chemistry Research,2018,vol. 27,p. 1355 - 1365

4
[ 618383-47-4 ]
C₁₁H₈ClNO₃ [ No CAS ]

Reference： [1]Journal of the Chinese Chemical Society,2007,vol. 54,p. 643 - 652
[2]Medicinal Chemistry Research,2018,vol. 27,p. 1355 - 1365

5
[ 3717-21-3 ]
[ 618383-47-4 ]

Reference： [1]Journal of Organic Chemistry,2005,vol. 70,p. 7761 - 7764
[2]Journal of the American Chemical Society,2005,vol. 127,p. 210 - 216
[3]Medicinal Chemistry Research,2018,vol. 27,p. 1355 - 1365

6
[ 123-11-5 ]
α-hydrazino-phenylacetic acid [ No CAS ]
[ 618383-47-4 ]

Reference： [1]Journal of Organic Chemistry,2005,vol. 70,p. 7761 - 7764
[2]Journal of the American Chemical Society,2005,vol. 127,p. 210 - 216

7
[ 18107-18-1 ]
[ 618383-47-4 ]
3-(4-methoxy-phenyl)-isoxazole-5-carboxylic acid methyl ester [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	In methanol; dichloromethane; at 25℃; for 2.0h;Inert atmosphere;	Trimethylsilyldiazomethane (3.50 mL of a 2 M soln in Et20, 7.01 mmol) was added to a stirred solution of 3-(4-methoxyphenyl)-5-isoxazolecarboxyIic acid (0.96 g, 4.38 mmol) in dry MeOH (4.38 mL) and dry CH2C12 (39 mL) at 25 C under N2. The reaction was stirred at 25 C for 2 h. The reaction mixture was concentrated in vacuo to afford methyl 3-(4-methoxyphenyl)isoxazole- 5-carboxyIate, as a colorless solid. LCMS calc = 234 08; found = 233.98 (M+H)+. 1H NMR (600 MHz, CDC13): delta 7.76 (d, J= 8.4 Hz, 2 H); 7.19 (s, 1 H); 6.98 (d, J- 8.4 Hz, 2 H); 3.99 (s, 3 H); 3.86 (s, 3 H).

Reference： [1]Patent: WO2012/58187,2012,A1 .Location in patent: Page/Page column 58; 59

8
[ 618383-47-4 ]
[ 1374134-38-9 ]

Reference： [1]Patent: WO2012/58187,2012,A1

9
[ 618383-47-4 ]
[ 1374134-37-8 ]

Reference： [1]Patent: WO2012/58187,2012,A1

10
[ 618383-47-4 ]
C3′-N-[3-(4-methoxyphenyl) isoxazole-5-acyl]docetaxel [ No CAS ]

Reference： [1]Medicinal Chemistry Research,2018,vol. 27,p. 1355 - 1365

11
[ 123-11-5 ]
[ 618383-47-4 ]

Reference： [1]Medicinal Chemistry Research,2018,vol. 27,p. 1355 - 1365

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Isomers

Technical Information

? Arndt-Eistert Homologation ? Benzylic Oxidation ? Birch Reduction ? Blanc Chloromethylation ? Friedel-Crafts Reaction ? Hunsdiecker-Borodin Reaction ? Hydrogenolysis of Benzyl Ether ? Nomenclature of Ethers ? Passerini Reaction ? Preparation of Alkylbenzene ? Preparation of Amines ? Preparation of Carboxylic Acids ? Preparation of Ethers ? Reactions of Amines ? Reactions of Benzene and Substituted Benzenes ? Reactions of Carboxylic Acids ? Reactions of Ethers ? Schmidt Reaction ? Specialized Acylation Reagents-Ketenes ? Ugi Reaction ? Vilsmeier-Haack Reaction

Historical Records

Related Functional Groups of
[ 618383-47-4 ]

Aryls

[ 376623-69-7 ]

Ethyl 3-(4-methoxyphenyl)isoxazole-5-carboxylate

Similarity: 0.93

[ 13599-24-1 ]

Ethyl 3-phenylisoxazole-5-carboxylate

Similarity: 0.89

[ 377053-86-6 ]

Methyl 3-(4-bromophenyl)isoxazole-5-carboxylate

Similarity: 0.83

[ 78967-07-4 ]

2-(3,4-Bis(4-methoxyphenyl)isoxazol-5-yl)acetic acid

Similarity: 0.78

[ 179162-55-1 ]

4-(5-(4-(Pentyloxy)phenyl)isoxazol-3-yl)benzoic acid

Similarity: 0.77

Ethers

[ 376623-69-7 ]

Ethyl 3-(4-methoxyphenyl)isoxazole-5-carboxylate

Similarity: 0.93

[ 78967-07-4 ]

2-(3,4-Bis(4-methoxyphenyl)isoxazol-5-yl)acetic acid

Similarity: 0.78

[ 179162-55-1 ]

4-(5-(4-(Pentyloxy)phenyl)isoxazol-3-yl)benzoic acid

Similarity: 0.77

[ 325744-41-0 ]

5-(Chloromethyl)-3-(4-methoxyphenyl)isoxazole

Similarity: 0.75

[ 2552-54-7 ]

3-(Benzyloxy)isoxazole-5-carboxylic acid

Similarity: 0.69

Carboxylic Acids

[ 78967-07-4 ]

2-(3,4-Bis(4-methoxyphenyl)isoxazol-5-yl)acetic acid

Similarity: 0.78

[ 4857-42-5 ]

3-Methylisoxazole-5-carboxylic acid

Similarity: 0.77

[ 179162-55-1 ]

4-(5-(4-(Pentyloxy)phenyl)isoxazol-3-yl)benzoic acid

Similarity: 0.77

[ 261350-46-3 ]

4-Methylisoxazole-5-carboxylic acid

Similarity: 0.73

[ 17153-21-8 ]

3-Methyl-5-phenylisoxazole-4-carboxylic acid

Similarity: 0.71

Related Parent Nucleus of
[ 618383-47-4 ]

Isoxazoles

[ 376623-69-7 ]

Ethyl 3-(4-methoxyphenyl)isoxazole-5-carboxylate

Similarity: 0.93

[ 13599-24-1 ]

Ethyl 3-phenylisoxazole-5-carboxylate

Similarity: 0.89

[ 377053-86-6 ]

Methyl 3-(4-bromophenyl)isoxazole-5-carboxylate

Similarity: 0.83

[ 78967-07-4 ]

2-(3,4-Bis(4-methoxyphenyl)isoxazol-5-yl)acetic acid

Similarity: 0.78

[ 4857-42-5 ]

3-Methylisoxazole-5-carboxylic acid

Similarity: 0.77

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P342	If experiencing respiratory symptoms:
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P302 + P334	IF ON SKIN: Immerse in cool water/wrap in wet bandages.
P302 + P350	IF ON SKIN: Gently wash with plenty of soap and water.
P303 + P361 + P353	IF ON SKIN (or hair): Remove/Take off Immediately all contaminated clothing. Rinse SKIN with water/shower.
P304 + P312	IF INHALED: Call a POISON CENTER or doctor/physician if you feel unwell.
P304 + P340	IF INHALED: Remove victim to fresh air and Keep at rest in a position comfortable for breathing.
P304 + P341	IF INHALED: If breathing is difficult, remove victim to fresh air and keep at rest in a position comfortable for breathing.
P305 + P351 + P338	IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing.
P306 + P360	IF ON CLOTHING: Rinse Immediately contaminated CLOTHING and SKIN with plenty of water before removing clothes.
P307 + P311	IF exposed: call a POISON CENTER or doctor/physician.
P308 + P313	IF exposed or concerned: Get medical advice/attention.
P309 + P311	IF exposed or if you feel unwell: call a POISON CENTER or doctor/physician.
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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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P422
P402 + P404	Store in a dry place. Store in a closed container.
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P410 + P403	Protect from sunlight. Store in a well-ventilated place.
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[ CAS No. 618383-47-4 ] {[proInfo.proName]}

Quality Control of [ 618383-47-4 ]

Related Doc. of [ 618383-47-4 ]

Product Details of [ 618383-47-4 ]

Calculated chemistry of [ 618383-47-4 ] Expand+

Physicochemical Properties

Pharmacokinetics

Lipophilicity

Druglikeness

Water Solubility

Medicinal Chemistry

Safety of [ 618383-47-4 ]

Application In Synthesis of [ 618383-47-4 ]

[ 618383-47-4 ] Synthesis Path-Downstream 1~11

Technical Information

Related Functional Groups of [ 618383-47-4 ]

Aryls

Ethers

Carboxylic Acids

Related Parent Nucleus of [ 618383-47-4 ]

Isoxazoles

Precautionary Statements-General

Prevention

Response

Storage

Disposal

Physical hazards

Health hazards

Environmental hazards

Inquiry

Related Functional Groups of
[ 618383-47-4 ]

Related Parent Nucleus of
[ 618383-47-4 ]