[ CAS No. 619-66-9 ] {[proInfo.proName]}

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2D 3D

Structure of 619-66-9 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 619-66-9 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 619-66-9 ]

SDS Specification

Alternatived Products of [ 619-66-9 ]

Product Details of [ 619-66-9 ]

CAS No. :	619-66-9	MDL No. :	MFCD00006951
Formula :	C₈H₆O₃	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	GOUHYARYYWKXHS-UHFFFAOYSA-N
M.W :	150.13	Pubchem ID :	12088
Synonyms :

Calculated chemistry of [ 619-66-9 ] Expand+

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	38.79
TPSA :	54.37 Å²

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) :	-5.97 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.93
Log Po/w (XLOGP3) :	1.76
Log Po/w (WLOGP) :	1.2
Log Po/w (MLOGP) :	0.97
Log Po/w (SILICOS-IT) :	1.36
Consensus Log Po/w :	1.24

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-2.15
Solubility :	1.06 mg/ml ; 0.00706 mol/l
Class :	Soluble
Log S (Ali) :	-2.52
Solubility :	0.454 mg/ml ; 0.00302 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.7
Solubility :	2.99 mg/ml ; 0.0199 mol/l
Class :	Soluble

Medicinal Chemistry

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

Safety of [ 619-66-9 ]

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

Application In Synthesis of [ 619-66-9 ]

* 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 [ 619-66-9 ]

[ 619-66-9 ] Synthesis Path-Downstream 1~8

1
[ 99-94-5 ]
[ 76-05-1 ]
[ 1642-81-5 ]
[ 100-21-0 ]
[ 5162-82-3 ]
[ 3006-96-0 ]
[ 619-66-9 ]
[ 78504-88-8 ]

Reference： [1]Journal of Organic Chemistry USSR (English Translation),1981,vol. 17,p. 583 - 591
Zhurnal Organicheskoi Khimii,1981,vol. 17,p. 673 - 681

2
[ 619-66-9 ]
[ 143726-85-6 ]

Reference： [1]Journal of Medicinal Chemistry,2007,vol. 50,p. 1978 - 1982
[2]Journal of Medicinal Chemistry,2001,vol. 44,p. 1491 - 1508

3
[ 120-35-4 ]
[ 619-66-9 ]
4-[(2-Methoxy-5-phenylcarbamoyl-phenylamino)-methyl]-benzoic acid [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
		Example 278 4-[(2-Methoxy-5-phenylcarbamoyl-phenylamino)-methyl]-benzoic acid The title compound has been made using the procedure of Example 50, but using <strong>[120-35-4]3-amino-4-methoxy-benzanilide</strong> and 4carboxybenzaldehyde, which are available from Aldrich, as starting materials; mp >240 C.

Reference： [1]Patent: US6268387,2001,B1

4
[ 124-38-9 ]
[ 128376-65-8 ]
[ 619-66-9 ]

Reference： [1]Angewandte Chemie - International Edition,2008,vol. 47,p. 5792 - 5795
[2]Chemical Communications,2012,vol. 48,p. 6292 - 6294

5
[ 57497-39-9 ]
[ 619-66-9 ]
[ 61361-17-9 ]

Yield	Reaction Conditions	Operation in experiment
93.3%	With triethylamine; In ethanol; at 60℃; for 4h;Product distribution / selectivity;	To a solution of 4-formylbenzoic acid (250 mg, 1.67 mmol) in ethanol (5 mL) were added triethylamine (0.28 mL, 2.00 mmol) and <strong>[57497-39-9]N-tert-butylhydroxylamine hydrochloride</strong> (251 mg, 2.00 mmol). The mixture was then heated at 60° C. for 4 hours. The solvent was evaporated in vacuo and the residue purified by flash column chromatography on silica gel using 1percent acetic acid in ethyl acetate. The product was obtained as a white solid (320 mg, 1.56 mmol, 93.3percent).

Reference： [1]Patent: US2009/318454,2009,A1 .Location in patent: Page/Page column 23; 24

6
[ 619-66-9 ]
[ 302348-51-2 ]
[ 1349832-91-2 ]

Reference： [1]Journal of Organic Chemistry,2011,vol. 76,p. 10099 - 10113

7
[ 38956-79-5 ]
[ 619-66-9 ]
C₁₃H₁₂N₄O₂ [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	In ethanol; at 60℃; for 0.5h;	General procedure: A mixture of corresponding hydrazinylpyridazine 1 or 5 (1 mmol) and aldehyde 2 (1.1 mmol) in ethanol (5 mL) was heated at 60 oC for 0.5 h. The formation of hydrazone was checked by TLC and the reaction mixture was cooled to rt. Oxone (1.5 mmol) was added to the mixture at rt followed by tetramethyl ammonium bromide (0.2 mmol) and the resulting mixture was heated at 60 oC for another 5 h. The mixture was cooled to rt and extracted with dichloromethane (2 × 25 mL), dried over anhydrous sodium sulphate and concentrated to obtain a residue which was purified by column chromatography using hexane/ethyl acetate as eluent to furnish the desired triazolopyridazines 4 and 7.
	In ethanol; at 60℃; for 0.5h;	General procedure: A mixture of corresponding hydrazinylpyridazine 1 or 5 (1 mmol) and aldehyde 2 (1.1 mmol) in ethanol (5 mL) was heated at 60 C for 0.5 h. The formation of hydrazone was checked by TLC and the reaction mixture was cooled to rt. Oxone (1.5 mmol) was added to the mixture at rt followed by tetramethyl ammonium bromide (0.2 mmol) and the resulting mixture was heated at 60 C for another 5 h. The mixture was cooled to rt and extracted with dichloromethane (2 × 25 mL), dried over anhydrous sodium sulfate and concentrated to obtain a residue which was purified by column chromatography using hexane/ethyl acetate as eluent to furnish the desired triazolopyridazines 4 and 7 (See reference no; 7 for supporting information).

Reference： [1]Journal of the Korean Chemical Society,2013,vol. 57,p. 606 - 611
[2]Journal of the Korean Chemical Society,2014,vol. 58,p. 377 - 380

8
[ 38956-79-5 ]
[ 619-66-9 ]
4-(6-methyl[1,2,4]triazolo[4,3-b]pyridazin-3-yl)benzoic acid [ No CAS ]

Reference： [1]Journal of the Korean Chemical Society,2013,vol. 57,p. 606 - 611
[2]Journal of the Korean Chemical Society,2014,vol. 58,p. 377 - 380

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Technical Information

• Arndt-Eistert Homologation • Barbier Coupling Reaction • Baylis-Hillman Reaction • Benzylic Oxidation • Birch Reduction • Blanc Chloromethylation • Bucherer-Bergs Reaction • Clemmensen Reduction • Complex Metal Hydride Reductions • Corey-Chaykovsky Reaction • Corey-Fuchs Reaction • Fischer Indole Synthesis • Friedel-Crafts Reaction • Grignard Reaction • Hantzsch Dihydropyridine Synthesis • Henry Nitroaldol Reaction • Horner-Wadsworth-Emmons Reaction • Hunsdiecker-Borodin Reaction • Hydride Reductions • Hydrogenolysis of Benzyl Ether • Julia-Kocienski Olefination • Knoevenagel Condensation • Leuckart-Wallach Reaction • McMurry Coupling • Meerwein-Ponndorf-Verley Reduction • Mukaiyama Aldol Reaction • Nozaki-Hiyama-Kishi Reaction • Passerini Reaction • Paternò-Büchi Reaction • Petasis Reaction • Pictet-Spengler Tetrahydroisoquinoline Synthesis • Preparation of Aldehydes and Ketones • Preparation of Alkylbenzene • Preparation of Amines • Preparation of Carboxylic Acids • Prins Reaction • Reactions of Aldehydes and Ketones • Reactions of Amines • Reactions of Benzene and Substituted Benzenes • Reactions of Carboxylic Acids • Reformatsky Reaction • Schlosser Modification of the Wittig Reaction • Schmidt Reaction • Specialized Acylation Reagents-Ketenes • Stetter Reaction • Stobbe Condensation • Tebbe Olefination • Ugi Reaction • Vilsmeier-Haack Reaction • Wittig Reaction • Wolff-Kishner Reduction

Historical Records

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[ 619-66-9 ]

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4-Methylbenzoic acid

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P102	Keep out of reach of children.
P103	Read label before use
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Code	Phrase
P201	Obtain special instructions before use.
P202	Do not handle until all safety precautions have been read and understood.
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P211	Do not spray on an open flame or other ignition source.
P220	Keep/Store away from clothing/combustible materials.
P221	Take any precaution to avoid mixing with combustibles
P222	Do not allow contact with air.
P223	Keep away from any possible contact with water, because of violent reaction and possible flash fire.
P230	Keep wetted
P231	Handle under inert gas.
P232	Protect from moisture.
P233	Keep container tightly closed.
P234	Keep only in original container.
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P241	Use explosion-proof electrical/ventilating/lighting/equipment.
P242	Use only non-sparking tools.
P243	Take precautionary measures against static discharge.
P244	Keep reduction valves free from grease and oil.
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P251	Pressurized container: Do not pierce or burn, even after use.
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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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P264	Wash hands thoroughly after handling.
P265	Wash skin thouroughly after handling.
P270	Do not eat, drink or smoke when using this product.
P271	Use only outdoors or in a well-ventilated area.
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P280	Wear protective gloves/protective clothing/eye protection/face protection.
P281	Use personal protective equipment as required.
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P285	In case of inadequate ventilation wear respiratory protection.
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P235 + P410	Keep cool. Protect from sunlight.
Response
Code	Phrase
P301	IF SWALLOWED:
P304	IF INHALED:
P305	IF IN EYES:
P306	IF ON CLOTHING:
P307	IF exposed:
P308	IF exposed or concerned:
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P310	Immediately call a POISON CENTER or doctor/physician.
P311	Call a POISON CENTER or doctor/physician.
P312	Call a POISON CENTER or doctor/physician if you feel unwell.
P313	Get medical advice/attention.
P314	Get medical advice/attention if you feel unwell.
P315	Get immediate medical advice/attention.
P320
P302 + P352	IF ON SKIN: wash with plenty of soap and water.
P321
P322
P330	Rinse mouth.
P331	Do NOT induce vomiting.
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P342	If experiencing respiratory symptoms:
P350	Gently wash with plenty of soap and water.
P351	Rinse cautiously with water for several minutes.
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P361	Remove/Take off immediately all contaminated clothing.
P362	Take off contaminated clothing and wash before reuse.
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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
P377	Leaking gas fire: Do not extinguish, unless leak can be stopped safely.
P378
P380	Evacuate area.
P381	Eliminate all ignition sources if safe to do so.
P390	Absorb spillage to prevent material damage.
P391	Collect spillage. Hazardous to the aquatic environment
P301 + P310	IF SWALLOWED: Immediately call a POISON CENTER or doctor/physician.
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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P413
P420	Store away from other materials.
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P402 + P404	Store in a dry place. Store in a closed container.
P403 + P233	Store in a well-ventilated place. Keep container tightly closed.
P403 + P235	Store in a well-ventilated place. Keep cool.
P410 + P403	Protect from sunlight. Store in a well-ventilated place.
P410 + P412	Protect from sunlight. Do not expose to temperatures exceeding 50 oC/122oF.
P411 + P235	Keep cool.
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Physical hazards
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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
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H231	May react explosively even in the absence of air at elevated pressure and/or temperature
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H242	Heating may cause a fire
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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. 619-66-9 ] {[proInfo.proName]}

Quality Control of [ 619-66-9 ]

Related Doc. of [ 619-66-9 ]

Product Details of [ 619-66-9 ]

Calculated chemistry of [ 619-66-9 ] Expand+

Physicochemical Properties

Pharmacokinetics

Lipophilicity

Druglikeness

Water Solubility

Medicinal Chemistry

Safety of [ 619-66-9 ]

Application In Synthesis of [ 619-66-9 ]

[ 619-66-9 ] Synthesis Path-Downstream 1~8

Technical Information

Related Functional Groups of [ 619-66-9 ]

Aryls

Aldehydes

Carboxylic Acids

Precautionary Statements-General

Prevention

Response

Storage

Disposal

Physical hazards

Health hazards

Environmental hazards

Inquiry

Related Functional Groups of
[ 619-66-9 ]