[ CAS No. 58498-61-6 ] {[proInfo.proName]}

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2D 3D

Structure of 58498-61-6 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 58498-61-6 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 58498-61-6 ]

SDS Specification

Alternatived Products of [ 58498-61-6 ]

Product Details of [ 58498-61-6 ]

CAS No. :	58498-61-6	MDL No. :	MFCD00126916
Formula :	C₆H₆ClNO	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	CBGCPCNUPUGPIF-UHFFFAOYSA-N
M.W :	143.57	Pubchem ID :	14321048
Synonyms :

Calculated chemistry of [ 58498-61-6 ] Expand+

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.17
Num. rotatable bonds :	0
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	36.24
TPSA :	33.12 ?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) :	-5.88 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.69
Log Po/w (XLOGP3) :	1.82
Log Po/w (WLOGP) :	1.75
Log Po/w (MLOGP) :	1.16
Log Po/w (SILICOS-IT) :	1.98
Consensus Log Po/w :	1.68

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.37
Solubility :	0.612 mg/ml ; 0.00427 mol/l
Class :	Soluble
Log S (Ali) :	-2.14
Solubility :	1.05 mg/ml ; 0.00732 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.43
Solubility :	0.535 mg/ml ; 0.00372 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.44

Safety of [ 58498-61-6 ]

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

Application In Synthesis of [ 58498-61-6 ]

* 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.

Downstream synthetic route of [ 58498-61-6 ]

[ 58498-61-6 ] Synthesis Path-Downstream 1~4

1
[ 623-73-4 ]
[ 58498-61-6 ]
[ 79674-85-4 ]

Reference： [1]Journal of Organic Chemistry,1958,vol. 23,p. 1614

2
[ 1003-56-1 ]
[ 58498-61-6 ]

Reference： [1]Journal of Organic Chemistry,1958,vol. 23,p. 1614

4
[ 58498-61-6 ]
methyl (1r,4r)-4-hydroxy-2'-oxo-1',2'-dihydrospiro[cyclohexane-1,3'-pyrrolo[3,2-b]pyridine]-5'-carboxylate [ No CAS ]
methyl (1s,4s)-4-((5-chloro-3-methylpyridin-2-yl)oxy)-2'-oxo-1',2'-dihydrospiro[cyclohexane-1,3'-pyrrolo[3,2-b]pyridine]-5'-carboxylate [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	With di-isopropyl azodicarboxylate; triphenylphosphine; In toluene; at 10 - 35℃; for 16.0h;	To a mixture of triphenylphosphine (285 mg) , diisopropyl azodicarboxylate (1.9 mol/1 toluene solution, 0.571 ml) and toluene (5 ml) was added <strong>[58498-61-6]5-chloro-3-methylpyridin-2-ol</strong> (156 mg) at room temperature, methyl (lr, 4r) -4-hydroxy-2' -oxo-1' , 2' - dihydrospiro [cyclohexane-1, 3' -pyrrolo [3, 2-b] pyridine] -5' - carboxylate (150 mg) was added, and the mixture was stirred at the same temperature for 16 hr. A saturated aqueous sodium hydrogen carbonate solution was added to the mixture at room temperature, and the mixture was extracted with ethyl acetate. The organic layer was separated, washed with water and (1118) saturated brine, dried over anhydrous magnesium sulfate and concentrated under reduced pressure. The residue was purified by silica gel column chromatography (ethyl acetate/hexane) to give the title compound (289 mg) as a crude purified product. MS: [M+H]+ 402.1.

Reference： [1]Patent: WO2018/182051,2018,A1 .Location in patent: Paragraph 0177

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Isomers

Technical Information

? Alkyl Halide Occurrence ? Appel Reaction ? Buchwald-Hartwig C-N Bond and C-O Bond Formation Reactions ? Chugaev Reaction ? Corey-Kim Oxidation ? Dess-Martin Oxidation ? General Reactivity ? Grignard Reaction ? Hiyama Cross-Coupling Reaction ? Hydride Reductions ? Jones Oxidation ? Kinetics of Alkyl Halides ? Kumada Cross-Coupling Reaction ? Martin's Sulfurane Dehydrating Reagent ? Mitsunobu Reaction ? Moffatt Oxidation ? Oxidation of Alcohols by DMSO ? Preparation of Alcohols ? Preparation of Amines ? Reactions of Alcohols ? Reactions of Alkyl Halides with Reducing Metals ? Reactions of Amines ? Reactions with Organometallic Reagents ? Ritter Reaction ? Sharpless Olefin Synthesis ? Stille Coupling ? Substitution and Elimination Reactions of Alkyl Halides ? Suzuki Coupling ? Swern Oxidation

Historical Records

Related Functional Groups of
[ 58498-61-6 ]

Chlorides

[ 22620-34-4 ]

(5-Chloro-3-pyridinyl)methanol

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[ 886364-92-7 ]

5-Chloro-4-methylpyridin-2-ol

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[ 13473-01-3 ]

5-Chloro-2-methoxypyridine

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5-Chloro-3-(trifluoromethyl)pyridin-2-ol

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[ 24188-74-7 ]

7-Chloroisoquinolin-1-ol

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Alcohols

[ 22620-34-4 ]

(5-Chloro-3-pyridinyl)methanol

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[ 886364-92-7 ]

5-Chloro-4-methylpyridin-2-ol

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[ 91914-04-4 ]

3-Methylpyridin-2-ol

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[ 1214342-70-7 ]

5-Chloro-3-(trifluoromethyl)pyridin-2-ol

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[ 24188-74-7 ]

7-Chloroisoquinolin-1-ol

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Related Parent Nucleus of
[ 58498-61-6 ]

Pyridines

[ 22620-34-4 ]

(5-Chloro-3-pyridinyl)methanol

Similarity: 0.84

[ 886364-92-7 ]

5-Chloro-4-methylpyridin-2-ol

Similarity: 0.84

[ 91914-04-4 ]

3-Methylpyridin-2-ol

Similarity: 0.82

[ 13473-01-3 ]

5-Chloro-2-methoxypyridine

Similarity: 0.81

[ 1214342-70-7 ]

5-Chloro-3-(trifluoromethyl)pyridin-2-ol

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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.
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P332 + P313	IF SKIN irritation occurs: Get medical advice/attention.
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P337 + P313	IF eye irritation persists: Get medical advice/attention.
P342 + P311	IF experiencing respiratory symptoms: call a POISON CENTER or doctor/physician.
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H200	Unstable explosive
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[ CAS No. 58498-61-6 ] {[proInfo.proName]}

Quality Control of [ 58498-61-6 ]

Related Doc. of [ 58498-61-6 ]

Product Details of [ 58498-61-6 ]

Calculated chemistry of [ 58498-61-6 ] Expand+

Physicochemical Properties

Pharmacokinetics

Lipophilicity

Druglikeness

Water Solubility

Medicinal Chemistry

Safety of [ 58498-61-6 ]

Application In Synthesis of [ 58498-61-6 ]

[ 58498-61-6 ] Synthesis Path-Downstream 1~4

Technical Information

Related Functional Groups of [ 58498-61-6 ]

Chlorides

Alcohols

Related Parent Nucleus of [ 58498-61-6 ]

Pyridines

Precautionary Statements-General

Prevention

Response

Storage

Disposal

Physical hazards

Health hazards

Environmental hazards

Inquiry

Related Functional Groups of
[ 58498-61-6 ]

Related Parent Nucleus of
[ 58498-61-6 ]