[ CAS No. 108238-09-1 ] {[proInfo.proName]}

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2D 3D

Structure of 108238-09-1 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 108238-09-1 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 108238-09-1 ]

SDS Specification

Alternatived Products of [ 108238-09-1 ]

Product Details of [ 108238-09-1 ]

CAS No. :	108238-09-1	MDL No. :	MFCD01001592
Formula :	C₁₂H₁₁BO₃	Boiling Point :	-
Linear Structure Formula :	C₆H₅OC₆H₄B(OH)₂	InChI Key :	AVOWPOFIQZSVGV-UHFFFAOYSA-N
M.W :	214.03	Pubchem ID :	2773559
Synonyms :

Calculated chemistry of [ 108238-09-1 ] Expand+

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.0
Num. rotatable bonds :	3
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	62.78
TPSA :	49.69 ?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) :	-5.94 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	2.35
Log Po/w (WLOGP) :	1.16
Log Po/w (MLOGP) :	1.53
Log Po/w (SILICOS-IT) :	0.42
Consensus Log Po/w :	1.09

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.0
Solubility :	0.212 mg/ml ; 0.00099 mol/l
Class :	Soluble
Log S (Ali) :	-3.03
Solubility :	0.198 mg/ml ; 0.000926 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.55
Solubility :	0.0599 mg/ml ; 0.00028 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.53

Safety of [ 108238-09-1 ]

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 [ 108238-09-1 ]

* 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 [ 108238-09-1 ]

[ 108238-09-1 ] Synthesis Path-Downstream 1~2

1
[ 22237-12-3 ]
[ 108238-09-1 ]
[ 76-05-1 ]
[ 6794-35-0 ]
5-(3-amino-4-methylphenyl)-2-methyl-6-(2-phenoxyphenyl)pyridazin-3(2H)-one trifluoroacetate [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
		Example 64 5-(3-amino-4-methylphenyl)-2-methyl-6-(2-phenoxyphenyl)pyridazin-3(2H)-one [0816] Example 64 was prepared according to the procedure used for the preparation of Example 60, substituting 3-amino-4-methylphenylboronic acid for 1-methyl-3-(4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzyl)piperazine, to provide the title compound as TFA salt. 1H NMR (500 MHz, DMSO-d6) δ 7.57 (dd, J=7.63, 1.53 Hz, 1H) 7.33-7.40 (m, 1H) 7.20-7.26 (m, 3H) 7.00-7.11 (m, 2H) 6.90 (d, J=1.53 Hz, 1H) 6.86 (s, 1H) 6.68 (dd, J=7.93, 1.53 Hz, 1H) 6.59 (d, J=7.63 Hz, 1H) 6.38 (d, J=7.63 Hz, 2H) 3.70 (s, 3H) 2.19 (s, 3H). MS (ESI) m/z 384 (M+H)+.

Reference： [1]Patent: US2013/331382,2013,A1 .Location in patent: Paragraph 0816

2
[ 910543-72-5 ]
[ 108238-09-1 ]
3-amino-1-methyl-5-(2-phenoxyphenyl)pyridin-2(1H)-one [ No CAS ]

Reference： [1]Journal of Medicinal Chemistry,2017,vol. 60,p. 8369 - 8384

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Isomers

Technical Information

? Benzylic Oxidation ? Birch Reduction ? Blanc Chloromethylation ? Friedel-Crafts Reaction ? Halogenation ? Heat of Combustion ? Hydrogenolysis of Benzyl Ether ? Nomenclature of Ethers ? Preparation of Alkylbenzene ? Preparation of Ethers ? Reactions of Amines ? Reactions of Benzene and Substituted Benzenes ? Reactions of Ethers ? Vilsmeier-Haack Reaction

Historical Records

Related Functional Groups of
[ 108238-09-1 ]

Organoboron

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2-Ethoxyphenylboronic acid

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(2,4-Dibutoxyphenyl)boronic acid

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P342	If experiencing respiratory symptoms:
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P361	Remove/Take off immediately all contaminated clothing.
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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.
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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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P370 + P380 + P375	In case of fire: Evacuate area. Fight fire remotely due to the risk of explosion.
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H200	Unstable explosive
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H401	Toxic to aquatic life
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H411	Toxic to aquatic life with long-lasting effects
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[ CAS No. 108238-09-1 ] {[proInfo.proName]}

Quality Control of [ 108238-09-1 ]

Related Doc. of [ 108238-09-1 ]

Product Details of [ 108238-09-1 ]

Calculated chemistry of [ 108238-09-1 ] Expand+

Physicochemical Properties

Pharmacokinetics

Lipophilicity

Druglikeness

Water Solubility

Medicinal Chemistry

Safety of [ 108238-09-1 ]

Application In Synthesis of [ 108238-09-1 ]

[ 108238-09-1 ] Synthesis Path-Downstream 1~2

Technical Information

Related Functional Groups of [ 108238-09-1 ]

Organoboron

Aryls

Ethers

Precautionary Statements-General

Prevention

Response

Storage

Disposal

Physical hazards

Health hazards

Environmental hazards

Inquiry

Related Functional Groups of
[ 108238-09-1 ]