[ CAS No. 586-77-6 ] {[proInfo.proName]}

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2D 3D

Structure of 586-77-6 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 586-77-6 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 586-77-6 ]

SDS Specification

Alternatived Products of [ 586-77-6 ]

Product Details of [ 586-77-6 ]

CAS No. :	586-77-6	MDL No. :	MFCD00000093
Formula :	C₈H₁₀BrN	Boiling Point :	-
Linear Structure Formula :	(CH₃)₂N(C₆H₄)Br	InChI Key :	XYZWMVYYUIMRIZ-UHFFFAOYSA-N
M.W :	200.08	Pubchem ID :	11465
Synonyms :

Calculated chemistry of [ 586-77-6 ] Expand+

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.25
Num. rotatable bonds :	1
Num. H-bond acceptors :	0.0
Num. H-bond donors :	0.0
Molar Refractivity :	48.35
TPSA :	3.24 ?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) :	-5.27 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.29
Log Po/w (XLOGP3) :	3.17
Log Po/w (WLOGP) :	2.52
Log Po/w (MLOGP) :	2.88
Log Po/w (SILICOS-IT) :	2.06
Consensus Log Po/w :	2.58

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.46
Solubility :	0.0701 mg/ml ; 0.00035 mol/l
Class :	Soluble
Log S (Ali) :	-2.91
Solubility :	0.247 mg/ml ; 0.00123 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.37
Solubility :	0.0863 mg/ml ; 0.000432 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.31

Safety of [ 586-77-6 ]

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302+H312+H332-H315-H319	Packing Group:	N/A
GHS Pictogram:

Application In Synthesis of [ 586-77-6 ]

* 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 [ 586-77-6 ]
Downstream synthetic route of [ 586-77-6 ]

[ 586-77-6 ] Synthesis Path-Upstream 1~2

1
[ 819-19-2 ]
[ 586-77-6 ]
[ 932710-63-9 ]

Yield	Reaction Conditions	Operation in experiment
49.2 g	Stage #1: With n-butyllithium In hexane; toluene at 50℃; for 12 h; Inert atmosphere Stage #2: at 5℃; for 12 h; Inert atmosphere	The reaction flask was replaced with a nitrogen atmosphere, and 32 g of di-tert-butylphosphine and 200 mL of toluene were added to 1 L of the reaction flask,Start the magnetic stirrer, add 0.1M 2.5M n-butyllithium at -10 ° C, drip to 50 ° C for 12 hours, drop the temperature of the reaction solution to -10 ° C,A solution of 40 g of N, N-dimethyl-p-bromoaniline in toluene was added dropwise to the reaction at 50 ° C for 12 hours, after which the reaction solution was lowered to room temperature,10 mL of triethylamine aqueous solution was added dropwise under ice-cooling, and the upper organic phase was depiltrated under nitrogen protection,Distillation under reduced pressure, collecting 120 ° C (15 mm Hg) di-tert-butyl-4-dimethylaminophenylphosphine 49.2 g

Reference： [1] Patent: CN105237568, 2017, B, . Location in patent: Paragraph 0061-0063

2
[ 586-77-6 ]
[ 932710-63-9 ]

Reference： [1] Patent: CN108659054, 2018, A,

Yield	Reaction Conditions	Operation in experiment
96%		Under nitrogen protection,1L three bottles,From 50 g of 4-bromo-N, N-dimethylaniline,7 g of magnesium turnings and 400 ml of anhydrousTHF to produce Grignard reagent,Refluxed for 10 hours, reduced to room temperature,2.9 g of tetrakis (triphenylphosphine) palladium was added,Stirred for 3 hours,61 g of diphenylphosphonium chloride was added dropwise at room temperature,The reaction was refluxed for 8 hours.And the mixture was added dropwise to the reaction solution under ice-water bath200 mL of saturated aqueous ammonium chloride was quenched,Liquid separation, the organic phase solution,Add methanol crystallization,And filtered to obtain 74 g of white 4- (N, N-dimethylamino) diphenylphosphine benzene,Yield 96percent.

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Isomers

Technical Information

? Alkyl Halide Occurrence ? Benzylic Oxidation ? Birch Reduction ? Blanc Chloromethylation ? Buchwald-Hartwig C-N Bond and C-O Bond Formation Reactions ? Chan-Lam Coupling Reaction ? Friedel-Crafts Reaction ? General Reactivity ? Grignard Reaction ? Hiyama Cross-Coupling Reaction ? Hydride Reductions ? Hydrogenolysis of Benzyl Ether ? Kinetics of Alkyl Halides ? Kumada Cross-Coupling Reaction ? Leuckart-Wallach Reaction ? Mannich Reaction ? Petasis Reaction ? Preparation of Alkylbenzene ? Preparation of Amines ? Reactions of Alkyl Halides with Reducing Metals ? Reactions of Amines ? Reactions of Benzene and Substituted Benzenes ? Reactions of Dihalides ? Specialized Acylation Reagents-Vilsmeier Reagent ? Stille Coupling ? Substitution and Elimination Reactions of Alkyl Halides ? Suzuki Coupling ? Ugi Reaction ? Vilsmeier-Haack Reaction

Historical Records

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[ 586-77-6 ]

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Code	Phrase
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Code	Phrase
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P261	Avoid breathing dust/fume/gas/mist/vapours/spray.
P262	Do not get in eyes, on skin, or on clothing.
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P270	Do not eat, drink or smoke when using this product.
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P320
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P321
P322
P330	Rinse mouth.
P331	Do NOT induce vomiting.
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P342	If experiencing respiratory symptoms:
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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.
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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.
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P402 + P404	Store in a dry place. Store in a closed container.
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H200	Unstable explosive
H201	Explosive; mass explosion hazard
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Code	Phrase
H400	Very toxic to aquatic life
H401	Toxic to aquatic life
H402	Harmful to aquatic life
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H411	Toxic to aquatic life with long-lasting effects
H412	Harmful to aquatic life with long-lasting effects
H413	May cause long-lasting harmful effects to aquatic life
H420	Harms public health and the environment by destroying ozone in the upper atmosphere

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[ CAS No. 586-77-6 ] {[proInfo.proName]}

Quality Control of [ 586-77-6 ]

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Product Details of [ 586-77-6 ]