[ CAS No. 793681-93-3 ] {[proInfo.proName]}

Name: 793681-93-3|9-Octyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-9H-carbazole|98%
Brand: Ambeed
SKU: A1005097
Rating: 93 (32 reviews)

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Cat. No.: {[proInfo.prAm]}

2D 3D

Structure of 793681-93-3 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 793681-93-3 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 793681-93-3 ]

SDS Specification

Alternatived Products of [ 793681-93-3 ]

Product Details of [ 793681-93-3 ]

CAS No. :	793681-93-3	MDL No. :	N/A
Formula :	C₂₆H₃₆BNO₂	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ALUCVCBSXNYMAM-UHFFFAOYSA-N
M.W :	405.38	Pubchem ID :	102310355
Synonyms :

Calculated chemistry of [ 793681-93-3 ]

Physicochemical Properties

Num. heavy atoms :	30
Num. arom. heavy atoms :	13
Fraction Csp3 :	0.54
Num. rotatable bonds :	8
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	130.83
TPSA :	23.39 Å²

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-3.32 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	7.68
Log Po/w (WLOGP) :	6.45
Log Po/w (MLOGP) :	4.28
Log Po/w (SILICOS-IT) :	5.67
Consensus Log Po/w :	4.82

Druglikeness

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

Water Solubility

Log S (ESOL) :	-6.98
Solubility :	0.000042 mg/ml ; 0.000000104 mol/l
Class :	Poorly soluble
Log S (Ali) :	-8.01
Solubility :	0.00000394 mg/ml ; 0.0000000097 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-8.87
Solubility :	0.000000547 mg/ml ; 0.0000000014 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	3.88

Safety of [ 793681-93-3 ]

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 [ 793681-93-3 ]

* 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 [ 793681-93-3 ]

[ 793681-93-3 ] Synthesis Path-Downstream 1~1

1
[ 793681-93-3 ]
[ CAS Unavailable ]
[ CAS Unavailable ]

Yield	Reaction Conditions	Operation in experiment
70%	With tetrakis(triphenylphosphine) palladium⁽⁰⁾; potassium carbonate In tetrahydrofuran; toluene at 80℃; Inert atmosphere;	16 Synthesis of Intermediate 16 In 100mL three-necked flask Intermediate 3 (0.32g, 0.70mmol) and Intermediate 8 (0.33g, 0.80mmol) potassium carbonate (1.1g, 8.0mmol) was dissolved in 20mL of toluene and 20mL of tetrahydrofuran.Vacuum, under argon, was added tetrakistriphenylphosphine palladium.80 warmed to reflux overnight, cooled to room temperature, the solvent spin.Washed several times, the organic phase was dried over anhydrous magnesium sulfate.The crude product chromatography to obtain a reddish brown solid in 70% yield by silica gel column.

Reference： [1]Current Patent Assignee: DONGGUAN UNIVERSITY OF TECHNOLOGY - CN105238092, 2016, A Location in patent: Paragraph 0098; 0099

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Related Functional Groups of
[ 793681-93-3 ]

Organoboron

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Related Parent Nucleus of
[ 793681-93-3 ]

Carbazole Series

[ 478706-06-8 ]

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P321
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P342	If experiencing respiratory symptoms:
P350	Gently wash with plenty of soap and water.
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P378
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P390	Absorb spillage to prevent material damage.
P391	Collect spillage. Hazardous to the aquatic environment
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P301 + P312	IF SWALLOWED: call a POISON CENTER or doctor/physician IF you feel unwell.
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.
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.
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:
P370 + P380	In case of fire: Evacuate area.
P370 + P380 + P375	In case of fire: Evacuate area. Fight fire remotely due to the risk of explosion.
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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P403 + P233	Store in a well-ventilated place. Keep container tightly closed.
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Physical hazards
Code	Phrase
H200	Unstable explosive
H201	Explosive; mass explosion hazard
H202	Explosive; severe projection hazard
H203	Explosive; fire, blast or projection hazard
H204	Fire or projection hazard
H205	May mass explode in fire
H220	Extremely flammable gas
H221	Flammable gas
H222	Extremely flammable aerosol
H223	Flammable aerosol
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H230	May react explosively even in the absence of air
H231	May react explosively even in the absence of air at elevated pressure and/or temperature
H240	Heating may cause an explosion
H241	Heating may cause a fire or explosion
H242	Heating may cause a fire
H250	Catches fire spontaneously if exposed to air
H251	Self-heating; may catch fire
H252	Self-heating in large quantities; may catch fire
H260	In contact with water releases flammable gases which may ignite spontaneously
H261	In contact with water releases flammable gas
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H281	Contains refrigerated gas; may cause cryogenic burns or injury
H290	May be corrosive to metals
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Code	Phrase
H300	Fatal if swallowed
H301	Toxic if swallowed
H302	Harmful if swallowed
H303	May be harmful if swallowed
H304	May be fatal if swallowed and enters airways
H305	May be harmful if swallowed and enters airways
H310	Fatal in contact with skin
H311	Toxic in contact with skin
H312	Harmful in contact with skin
H313	May be harmful in contact with skin
H314	Causes severe skin burns and eye damage
H315	Causes skin irritation
H316	Causes mild skin irritation
H317	May cause an allergic skin reaction
H318	Causes serious eye damage
H319	Causes serious eye irritation
H320	Causes eye irritation
H330	Fatal if inhaled
H331	Toxic if inhaled
H332	Harmful if inhaled
H333	May be harmful if inhaled
H334	May cause allergy or asthma symptoms or breathing difficulties if inhaled
H335	May cause respiratory irritation
H336	May cause drowsiness or dizziness
H340	May cause genetic defects
H341	Suspected of causing genetic defects
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H360	May damage fertility or the unborn child
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H361d	Suspected of damaging the unborn child
H362	May cause harm to breast-fed children
H370	Causes damage to organs
H371	May cause damage to organs
H372	Causes damage to organs through prolonged or repeated exposure
H373	May cause damage to organs through prolonged or repeated exposure
Environmental hazards
Code	Phrase
H400	Very toxic to aquatic life
H401	Toxic to aquatic life
H402	Harmful to aquatic life
H410	Very toxic to aquatic life with long-lasting effects
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

[ CAS No. 793681-93-3 ] {[proInfo.proName]}

Quality Control of [ 793681-93-3 ]

Related Doc. of [ 793681-93-3 ]

Product Details of [ 793681-93-3 ]

Calculated chemistry of [ 793681-93-3 ]

Physicochemical Properties

Pharmacokinetics

Lipophilicity

Druglikeness

Water Solubility

Medicinal Chemistry

Safety of [ 793681-93-3 ]

Application In Synthesis of [ 793681-93-3 ]

[ 793681-93-3 ] Synthesis Path-Downstream 1~1

Related Functional Groups of [ 793681-93-3 ]

Organoboron

Esters

Related Parent Nucleus of [ 793681-93-3 ]

Carbazole Series

Precautionary Statements-General

Prevention

Response

Storage

Disposal

Physical hazards

Health hazards

Environmental hazards

Inquiry

Related Functional Groups of
[ 793681-93-3 ]

Related Parent Nucleus of
[ 793681-93-3 ]