[ CAS No. 4330-21-6 ] {[proInfo.proName]}

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2D 3D

Structure of 4330-21-6 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 4330-21-6 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 4330-21-6 ]

SDS Specification

Alternatived Products of [ 4330-21-6 ]

Product Details of [ 4330-21-6 ]

CAS No. :	4330-21-6	MDL No. :	MFCD01630916
Formula :	C₂₁H₂₁ClO₅	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	-
M.W :	388.84	Pubchem ID :	-
Synonyms :

Calculated chemistry of [ 4330-21-6 ] Expand+

Physicochemical Properties

Num. heavy atoms :	27
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.33
Num. rotatable bonds :	7
Num. H-bond acceptors :	5.0
Num. H-bond donors :	0.0
Molar Refractivity :	101.45
TPSA :	61.83 ?2

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-5.18 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.44
Log Po/w (XLOGP3) :	4.92
Log Po/w (WLOGP) :	4.04
Log Po/w (MLOGP) :	3.35
Log Po/w (SILICOS-IT) :	4.42
Consensus Log Po/w :	4.04

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.22
Solubility :	0.00236 mg/ml ; 0.00000606 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.96
Solubility :	0.000431 mg/ml ; 0.00000111 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-6.18
Solubility :	0.000259 mg/ml ; 0.000000665 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	4.07

Safety of [ 4330-21-6 ]

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

Application In Synthesis of [ 4330-21-6 ]

* 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 [ 4330-21-6 ]
Downstream synthetic route of [ 4330-21-6 ]

[ 4330-21-6 ] Synthesis Path-Upstream 1~1

1
[ 4330-21-6 ]
[ 86392-75-8 ]

Reference： [1] Journal of Heterocyclic Chemistry, 1988, vol. 25, # 6, p. 1893 - 1898
[2] Journal of the Chemical Society, Perkin Transactions 1: Organic and Bio-Organic Chemistry (1972-1999), 1988, p. 697 - 702
[3] Journal of Organic Chemistry, 1983, vol. 48, # 18, p. 3119 - 3122
[4] Tetrahedron Letters, 1987, vol. 28, # 43, p. 5107 - 5110
[5] Tetrahedron Letters, 1987, vol. 28, # 43, p. 5107 - 5110

[ 4330-21-6 ] Synthesis Path-Downstream 1~5

1
[ 4330-21-6 ]
[ 271-73-8 ]
[ 119368-13-7 ]

Reference： [1]Journal of Medicinal Chemistry,1989,vol. 32,p. 945 - 951

2
[ 4330-21-6 ]
[ 124738-81-4 ]
[ 124738-82-5 ]

Reference： [1]Journal of the Chemical Society. Chemical communications,1989,p. 560 - 562

3
[ 5469-19-2 ]
[ 4330-21-6 ]
[ 159277-49-3 ]

Reference： [1]Journal of Organic Chemistry,1994,vol. 59,p. 7238 - 7242

4
[ 871836-51-0 ]
[ 4330-21-6 ]
4-chloro-1-(2-deoxy-3,5-di-O-(p-toluoyl)-β-D-ribofuranosyl)-pyrazolo[4,3-c]pyridine [ No CAS ]
4-chloro-2-(2-deoxy-3,5-di-O-(p-toluoyl)-β-D-ribofuranosyl)-pyrazolo[4,3-c]pyridine [ No CAS ]

Reference： [1]Organic and Biomolecular Chemistry,2015,vol. 13,p. 7459 - 7468

5
[ 871836-51-0 ]
[ 4330-21-6 ]
C₂₇H₂₄ClN₃O₅ [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
54%		Compound 1 (1.00 g, 6.5 mmol) was suspended in acetonitrile (100 ml), and sodium nitrite (339 mg, 8.5 mmol) was added thereto and reacted in an oil bath at 50 ° C. After 1 hour, the reaction mixture was cooled to room temperature, 2-deoxy-3,5-di-O- (p-toluyl) -alpha-D-ribofuranosyl chloride (2.66 g, 6.8 mmol) And the mixture was reacted at room temperature for 30 minutes. After filtration, the filtrate was concentrated under reduced pressure, the solvent was distilled off, the residue was adsorbed on a silica gel column, washed with a mixed solution of ethyl acetate and chloroform Eluting to give compound 2 (1.77 g, 54percent).

Reference： [1]Patent: JP2016/138078,2016,A .Location in patent: Paragraph 0045-0046

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Technical Information

? Acyl Group Substitution ? Baeyer-Villiger Oxidation ? Barbier Coupling Reaction ? Baylis-Hillman Reaction ? Benzylic Oxidation ? Birch Reduction ? Blanc Chloromethylation ? Bouveault-Blanc Reduction ? Bucherer-Bergs Reaction ? Catalytic Hydrogenation ? Clemmensen Reduction ? Complex Metal Hydride Reductions ? Corey-Bakshi-Shibata (CBS) Reduction ? Corey-Chaykovsky Reaction ? Ester Cleavage ? Fischer Indole Synthesis ? Friedel-Crafts Reaction ? Grignard Reaction ? Henry Nitroaldol Reaction ? Horner-Wadsworth-Emmons Reaction ? Hydride Reductions ? Hydrogenolysis of Benzyl Ether ? Lawesson's Reagent ? Leuckart-Wallach Reaction ? McMurry Coupling ? Meerwein-Ponndorf-Verley Reduction ? Passerini Reaction ? Paternò-Büchi Reaction ? Petasis Reaction ? Peterson Olefination ? Pictet-Spengler Tetrahydroisoquinoline Synthesis ? Preparation of Aldehydes and Ketones ? Preparation of Alkylbenzene ? Preparation of Amines ? Prins Reaction ? Reactions of Aldehydes and Ketones ? Reactions of Amines ? Reactions of Benzene and Substituted Benzenes ? Reactions with Organometallic Reagents ? Reformatsky Reaction ? Robinson Annulation ? Schlosser Modification of the Wittig Reaction ? Schmidt Reaction ? Specialized Acylation Reagents-Carbodiimides and Related Reagents ? Specialized Acylation Reagents-Ketenes ? Stobbe Condensation ? Tebbe Olefination ? Ugi Reaction ? Vilsmeier-Haack Reaction ? Wittig Reaction ? Wolff-Kishner Reduction

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P342	If experiencing respiratory symptoms:
P350	Gently wash with plenty of soap and water.
P351	Rinse cautiously with water for several minutes.
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P353	Rinse skin with water/shower.
P360	Rinse immediately contaminated clothing and skin with plenty of water before removing clothes.
P361	Remove/Take off immediately all contaminated clothing.
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P378
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P301 + P330 + P331	IF SWALLOWED: Rinse mouth. Do NOT induce vomiting.
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.
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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.
P332 + P313	IF SKIN irritation occurs: Get medical advice/attention.
P333 + P313	IF SKIN irritation or rash occurs: Get medical advice/attention.
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.
P342 + P311	IF experiencing respiratory symptoms: call a POISON CENTER or doctor/physician.
P370 + P376	In case of fire: Stop leak if safe to Do so.
P370 + P378	In case of fire:
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P371 + P380 + P375	In case of major fire and large quantities: Evacuate area. Fight fire remotely due to the risk of explosion.
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P401
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H202	Explosive; severe projection hazard
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H411	Toxic to aquatic life with long-lasting effects
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H420	Harms public health and the environment by destroying ozone in the upper atmosphere

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[ CAS No. 4330-21-6 ] {[proInfo.proName]}

Quality Control of [ 4330-21-6 ]

Related Doc. of [ 4330-21-6 ]

Product Details of [ 4330-21-6 ]

Calculated chemistry of [ 4330-21-6 ] Expand+

Physicochemical Properties

Pharmacokinetics

Lipophilicity

Druglikeness

Water Solubility

Medicinal Chemistry

Safety of [ 4330-21-6 ]

Application In Synthesis of [ 4330-21-6 ]

[ 4330-21-6 ] Synthesis Path-Upstream 1~1

[ 4330-21-6 ] Synthesis Path-Downstream 1~5

Technical Information

Precautionary Statements-General

Prevention

Response

Storage

Disposal

Physical hazards

Health hazards

Environmental hazards

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