[ CAS No. 1022-45-3 ] {[proInfo.proName]}

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2D 3D

Structure of 1022-45-3 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 1022-45-3 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 1022-45-3 ]

SDS Specification

Alternatived Products of [ 1022-45-3 ]

Product Details of [ 1022-45-3 ]

CAS No. :	1022-45-3	MDL No. :	MFCD00092169
Formula :	C₁₄H₁₀N₂O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	VDULOAUXSMYUMG-UHFFFAOYSA-N
M.W :	222.24	Pubchem ID :	135400456
Synonyms :

Calculated chemistry of [ 1022-45-3 ] Expand+

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	16
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	67.0
TPSA :	46.01 ?2

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-5.18 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.51
Log Po/w (XLOGP3) :	3.49
Log Po/w (WLOGP) :	3.0
Log Po/w (MLOGP) :	2.83
Log Po/w (SILICOS-IT) :	2.99
Consensus Log Po/w :	2.96

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.05
Solubility :	0.0199 mg/ml ; 0.0000897 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.14
Solubility :	0.0161 mg/ml ; 0.0000726 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.28
Solubility :	0.00117 mg/ml ; 0.00000528 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.89

Safety of [ 1022-45-3 ]

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 [ 1022-45-3 ]

* 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 [ 1022-45-3 ]

[ 1022-45-3 ] Synthesis Path-Downstream 1~1

1
[ 1022-45-3 ]
[ 51997-51-4 ]
3-(3-((9H-carbazol-4-yl)oxy)-2-hydroxypropyl)-2-phenylquinazolin-4(3H)-one [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
78%	With tetra-(n-butyl)ammonium iodide; potassium carbonate; In acetonitrile; at 80℃; for 36h;Inert atmosphere;	General procedure: A mixture of 2-methyl quinazolin-4(3H)-one 3a (150 mg,0.937 mmol), <strong>[51997-51-4]4-(oxiran-2-ylmethoxy)-9H-carbazole</strong> (8, 222 mg,0.937 mmol), potassium carbonate (258 mg, 1.875 mmol) and tetrabutylammonium iodide (5 mg, 0.014 mol) were heated in acetonitrile (15 mL) at 80 C for 36 h under nitrogen atmosphere. The reaction mass was extracted with ethyl acetate, separated and the organic layer was dried over sodium sulfate and concentrated. The crude product was purified by column chromatography over silica gel (65:35, ethyl acetate/hexane) to give following compounds.

Reference： [1]European Journal of Medicinal Chemistry,2015,vol. 96,p. 22 - 29

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Isomers

Technical Information

? Appel Reaction ? Buchwald-Hartwig C-N Bond and C-O Bond Formation Reactions ? Chugaev Reaction ? Corey-Kim Oxidation ? Dess-Martin Oxidation ? Hydride Reductions ? Jones Oxidation ? 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 Benzene and Substituted Benzenes ? Reactions with Organometallic Reagents ? Ritter Reaction ? Sharpless Olefin Synthesis ? Swern Oxidation

Historical Records

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[ 1022-45-3 ]

Aryls

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2-Phenylpyrimidin-4-ol

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2-Phenylpyrimidine-4,6-diol

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4-(4-Methoxyphenoxy)-2-(m-tolyl)quinazoline

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4-(4,8-Dihydroxyquinazolin-2-yl)benzonitrile

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Alcohols

[ 6484-23-7 ]

2-(Pyridin-4-yl)quinazolin-4-ol

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2-Phenylpyrimidin-4-ol

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2-Phenylpyrimidine-4,6-diol

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2-Phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-ol

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[ 1769-24-0 ]

2-Methylquinazolin-4-ol

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Related Parent Nucleus of
[ 1022-45-3 ]

Quinazolines

[ 6484-23-7 ]

2-(Pyridin-4-yl)quinazolin-4-ol

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2-Methylquinazolin-4-ol

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Response
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P320
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P321
P322
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P342	If experiencing respiratory symptoms:
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P373	DO NOT fight fire when fire reaches explosives.
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P376	Stop leak if safe to do so. Oxidising gases (section 2.4) 1
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P378
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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:
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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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Physical hazards
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H200	Unstable explosive
H201	Explosive; mass explosion hazard
H202	Explosive; severe projection 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. 1022-45-3 ] {[proInfo.proName]}

Quality Control of [ 1022-45-3 ]

Related Doc. of [ 1022-45-3 ]

Product Details of [ 1022-45-3 ]

Calculated chemistry of [ 1022-45-3 ] Expand+

Physicochemical Properties

Pharmacokinetics

Lipophilicity

Druglikeness

Water Solubility

Medicinal Chemistry

Safety of [ 1022-45-3 ]

Application In Synthesis of [ 1022-45-3 ]

[ 1022-45-3 ] Synthesis Path-Downstream 1~1

Technical Information

Related Functional Groups of [ 1022-45-3 ]

Aryls

Alcohols

Related Parent Nucleus of [ 1022-45-3 ]

Quinazolines

Precautionary Statements-General

Prevention

Response

Storage

Disposal

Physical hazards

Health hazards

Environmental hazards

Inquiry

Related Functional Groups of
[ 1022-45-3 ]

Related Parent Nucleus of
[ 1022-45-3 ]