[ CAS No. 41191-92-8 ] {[proInfo.proName]}

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2D 3D

Structure of 41191-92-8 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 41191-92-8 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 41191-92-8 ]

SDS Specification

Alternatived Products of [ 41191-92-8 ]

Product Details of [ 41191-92-8 ]

CAS No. :	41191-92-8	MDL No. :	MFCD01926538
Formula :	C₁₀H₁₃NO₂	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	MCNBNDUVWQEKNZ-UHFFFAOYSA-N
M.W :	179.22	Pubchem ID :	12607966
Synonyms :

Calculated chemistry of [ 41191-92-8 ] Expand+

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.3
Num. rotatable bonds :	3
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	51.9
TPSA :	52.32 ?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) :	-6.65 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.15
Log Po/w (XLOGP3) :	1.04
Log Po/w (WLOGP) :	1.76
Log Po/w (MLOGP) :	1.94
Log Po/w (SILICOS-IT) :	1.8
Consensus Log Po/w :	1.74

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.75
Solubility :	3.19 mg/ml ; 0.0178 mol/l
Class :	Very soluble
Log S (Ali) :	-1.73
Solubility :	3.34 mg/ml ; 0.0187 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.9
Solubility :	0.223 mg/ml ; 0.00124 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.51

Safety of [ 41191-92-8 ]

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H335	Packing Group:
GHS Pictogram:

Application In Synthesis of [ 41191-92-8 ]

* 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.

Downstream synthetic route of [ 41191-92-8 ]

[ 41191-92-8 ] Synthesis Path-Downstream 1~1

1
[ 41191-92-8 ]
[ 483324-01-2 ]
4-methyl-3-[[4-(3-pyridyl)-2-pyrimidinyl]amino]benzoic acid ethyl ester [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
90%	With methanesulfonic acid; In isopropyl alcohol; at 100℃; for 30h;	(3) feeding: the reaction round bottom flask was added 2-chloro-4- (3-pyridyl) - pyrimidine 1.91g, 3- amino-4-methylbenzoate 2.15g (1: 1.2),catalystMethanesulfonate 265mul isopropanol solvent and 30ml, 100 reaction was heated to reflux 30h after TLC monitoring material point disappeared, the reaction was completed.Post-treatment: the system to be cooled, the pH adjusted to 7-8 with aqueous ammonia solution, (30ml × 3) and extracted with ethyl acetate, the extract was dried over anhydrous sodium sulfate, suction filtered, and the filtrate evaporated to dryness to give a pale yellow solid 90% yield.

Reference： [1]Patent: CN105801559,2016,A .Location in patent: Paragraph 0048; 0065; 0066

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Isomers

Technical Information

? Acyl Group Substitution ? Benzylic Oxidation ? Birch Reduction ? Blanc Chloromethylation ? Bouveault-Blanc Reduction ? Buchwald-Hartwig C-N Bond and C-O Bond Formation Reactions ? Catalytic Hydrogenation ? Chan-Lam Coupling Reaction ? Complex Metal Hydride Reductions ? Ester Cleavage ? Friedel-Crafts Reaction ? Halogenation ? Heat of Combustion ? Hydride Reductions ? Hydrogenolysis of Benzyl Ether ? Leuckart-Wallach Reaction ? Mannich Reaction ? Petasis Reaction ? Preparation of Alkylbenzene ? Preparation of Amines ? Reactions of Amines ? Reactions of Benzene and Substituted Benzenes ? Reactions with Organometallic Reagents ? Specialized Acylation Reagents-Carbodiimides and Related Reagents ? Specialized Acylation Reagents-Vilsmeier Reagent ? Ugi Reaction ? Vilsmeier-Haack Reaction

Historical Records

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[ 41191-92-8 ]

Aryls

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Methyl 3-amino-4-methylbenzoate

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Ethyl 2-amino-5-methylbenzoate

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Diethyl 4-aminoisophthalate

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3-Amino-5-(ethoxycarbonyl)benzoic acid

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Ethyl 2-amino-5-methylbenzoate

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P301 + P312	IF SWALLOWED: call a POISON CENTER or doctor/physician IF you feel unwell.
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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.
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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H200	Unstable explosive
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H202	Explosive; severe projection hazard
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H240	Heating may cause an explosion
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H250	Catches fire spontaneously if exposed to air
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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
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H420	Harms public health and the environment by destroying ozone in the upper atmosphere

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[ CAS No. 41191-92-8 ] {[proInfo.proName]}

Quality Control of [ 41191-92-8 ]

Related Doc. of [ 41191-92-8 ]

Product Details of [ 41191-92-8 ]

Calculated chemistry of [ 41191-92-8 ] Expand+

Physicochemical Properties

Pharmacokinetics

Lipophilicity

Druglikeness

Water Solubility

Medicinal Chemistry

Safety of [ 41191-92-8 ]

Application In Synthesis of [ 41191-92-8 ]

[ 41191-92-8 ] Synthesis Path-Downstream 1~1

Technical Information

Related Functional Groups of [ 41191-92-8 ]

Aryls

Esters

Amines

Precautionary Statements-General

Prevention

Response

Storage

Disposal

Physical hazards

Health hazards

Environmental hazards

Inquiry

Related Functional Groups of
[ 41191-92-8 ]