[ CAS No. 54923-31-8 ] {[proInfo.proName]}

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2D 3D

Structure of 54923-31-8 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 54923-31-8 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 54923-31-8 ]

SDS Specification

Alternatived Products of [ 54923-31-8 ]

Product Details of [ 54923-31-8 ]

CAS No. :	54923-31-8	MDL No. :	MFCD03427653
Formula :	C₆H₆BrNO	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	UJHCRBDEJPQFIA-UHFFFAOYSA-N
M.W :	188.02	Pubchem ID :	2734417
Synonyms :

Calculated chemistry of [ 54923-31-8 ] 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 :	38.93
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) :	-6.08 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.76
Log Po/w (XLOGP3) :	1.92
Log Po/w (WLOGP) :	1.86
Log Po/w (MLOGP) :	1.33
Log Po/w (SILICOS-IT) :	2.02
Consensus Log Po/w :	1.78

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.71
Solubility :	0.368 mg/ml ; 0.00196 mol/l
Class :	Soluble
Log S (Ali) :	-2.24
Solubility :	1.08 mg/ml ; 0.00577 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.69
Solubility :	0.383 mg/ml ; 0.00204 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.48

Safety of [ 54923-31-8 ]

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

Application In Synthesis of [ 54923-31-8 ]

* 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 [ 54923-31-8 ]
Downstream synthetic route of [ 54923-31-8 ]

[ 54923-31-8 ] Synthesis Path-Upstream 1~1

1
[ 54923-31-8 ]
[ 100-39-0 ]
[ 126717-60-0 ]

Reference： [1] Heterocycles, 1990, vol. 31, # 5, p. 819 - 824

[ 54923-31-8 ] Synthesis Path-Downstream 1~1

1
[ 54923-31-8 ]
[ 74-88-4 ]
[ 126717-59-7 ]

Yield	Reaction Conditions	Operation in experiment
63%		Example 3 3-(2,5-Dimethyl-6-oxo-1 6-dihydropyridin-3-(at)l)benzonitrile Step 1: 3-Bromo-6-methoxy-2-methylpyridine: A mixture of 5-bromo-6-methyl-1H-pyridin- 2-one (5.5 g, 29 mmol), silver carbonate (10.89 g, 39 mmol), iodomethane (13.6 mL, 217 mmol) and chloroform (115 mL) is stirred overnight in the dark at room temperature. Triethylamine (10 mL) is added and stirring continued for 1.5 hr. The reaction mixture is filtered through a pad of Hi-Flo and the filtrate is washed with water (100 mL), dried, filtered and concentrated. The residue is purified by filtration through a pad of silica gel washing with cyclohexane-20% ethyl acetate. The solvent is concentrated to afford 3-bromo-6-methoxy-2- methylpyridine (3.7 g, 63% yield) as an oil. LC/MS RT 3.76 min; MS m/e = 202/204 (M); NMR (CDCl3) 7.6 (1H, d), 6.43 (lH, d), 3.89 (3H, s), 2.57 (3H, s).

Reference： [1]Heterocycles,1990,vol. 31,p. 819 - 824
[2]Patent: WO2005/97750,2005,A1 .Location in patent: Page/Page column 71

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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 of Dihalides ? Reactions with Organometallic Reagents ? Ritter Reaction ? Sharpless Olefin Synthesis ? Stille Coupling ? Substitution and Elimination Reactions of Alkyl Halides ? Suzuki Coupling ? Swern Oxidation

Historical Records

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[ 54923-31-8 ]

Bromides

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3-Amino-5-bromo-6-methylpyridin-2-ol

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3-Amino-5-bromo-6-methylpyridin-2-ol

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4-Bromo-6-methylpyridin-2-ol

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[ 54923-31-8 ]

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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.
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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.
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H200	Unstable explosive
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H202	Explosive; severe projection hazard
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H401	Toxic to aquatic life
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[ CAS No. 54923-31-8 ] {[proInfo.proName]}

Quality Control of [ 54923-31-8 ]

Related Doc. of [ 54923-31-8 ]

Product Details of [ 54923-31-8 ]

Calculated chemistry of [ 54923-31-8 ] Expand+

Physicochemical Properties

Pharmacokinetics

Lipophilicity

Druglikeness

Water Solubility

Medicinal Chemistry

Safety of [ 54923-31-8 ]

Application In Synthesis of [ 54923-31-8 ]

[ 54923-31-8 ] Synthesis Path-Upstream 1~1

[ 54923-31-8 ] Synthesis Path-Downstream 1~1

Technical Information

Related Functional Groups of [ 54923-31-8 ]

Bromides

Alcohols

Related Parent Nucleus of [ 54923-31-8 ]

Pyridines

Precautionary Statements-General

Prevention

Response

Storage

Disposal

Physical hazards

Health hazards

Environmental hazards

Inquiry

Related Functional Groups of
[ 54923-31-8 ]

Related Parent Nucleus of
[ 54923-31-8 ]