[ CAS No. 573-11-5 ] {[proInfo.proName]}

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2D 3D

Structure of 573-11-5 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 573-11-5 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 573-11-5 ]

SDS Specification

Alternatived Products of [ 573-11-5 ]

Product Details of [ 573-11-5 ]

CAS No. :	573-11-5	MDL No. :	MFCD00002433
Formula :	C₁₀H₁₂O₅	Boiling Point :	-
Linear Structure Formula :	(CH₃O)₃C₆H₂CO₂H	InChI Key :	HZNQSWJZTWOTKM-UHFFFAOYSA-N
M.W :	212.20	Pubchem ID :	11308
Synonyms :

Calculated chemistry of [ 573-11-5 ] Expand+

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.3
Num. rotatable bonds :	4
Num. H-bond acceptors :	5.0
Num. H-bond donors :	1.0
Molar Refractivity :	52.88
TPSA :	64.99 ?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) :	-6.39 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.85
Log Po/w (XLOGP3) :	1.69
Log Po/w (WLOGP) :	1.41
Log Po/w (MLOGP) :	0.8
Log Po/w (SILICOS-IT) :	1.28
Consensus Log Po/w :	1.41

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.25
Solubility :	1.19 mg/ml ; 0.00559 mol/l
Class :	Soluble
Log S (Ali) :	-2.67
Solubility :	0.454 mg/ml ; 0.00214 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.16
Solubility :	1.46 mg/ml ; 0.0069 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.97

Safety of [ 573-11-5 ]

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

Application In Synthesis of [ 573-11-5 ]

* 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.

Upstream synthesis route of [ 573-11-5 ]

[ 573-11-5 ] Synthesis Path-Upstream 1~1

1
[ 573-11-5 ]
[ 5653-46-3 ]

Yield	Reaction Conditions	Operation in experiment
62.2%	With boron tribromide In dichloromethane at -20℃; for 0.5 h;	[04081 To a solution of 2,3,4-trimethoxybenzoic acid (3-A) (1.06 g, 5 mmol) in DCM (30 mL) was added BBr3 (0.5 mL, 5.5 mmol) at -20°C, the mixture was stirred at - 20°C for 30 mins. Then NaHCO3 was added to quench the reaction. 2N HC1 (50 mL) was added and the mixture was extracted with DCM to afford 2-hydroxy-3,4-dimethoxybenzoic acid (3-B) (705 mg, 62.2percent).

Reference： [1] Patent: WO2014/31784, 2014, A1, . Location in patent: Paragraph 0408

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Isomers

Technical Information

? Alkyl Halide Occurrence ? Arndt-Eistert Homologation ? Hunsdiecker-Borodin Reaction ? Nomenclature of Ethers ? Passerini Reaction ? Preparation of Amines ? Preparation of Carboxylic Acids ? Preparation of Ethers ? Reactions of Amines ? Reactions of Benzene and Substituted Benzenes ? Reactions of Carboxylic Acids ? Reactions of Ethers ? Schmidt Reaction ? Specialized Acylation Reagents-Ketenes ? Ugi Reaction

Historical Records

Related Functional Groups of
[ 573-11-5 ]

Aryls

[ 5653-46-3 ]

2-Hydroxy-3,4-dimethoxybenzoic acid

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[ 490-64-2 ]

2,4,5-Trimethoxybenzoic acid

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[ 1521-38-6 ]

2,3-Dimethoxybenzoic acid

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[ 6342-70-7 ]

Methyl 2-hydroxy-3-methoxybenzoate

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[ 70424-94-1 ]

Methyl 3,4,5-tris(benzyloxy)benzoate

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Ethers

[ 5653-46-3 ]

2-Hydroxy-3,4-dimethoxybenzoic acid

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[ 490-64-2 ]

2,4,5-Trimethoxybenzoic acid

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[ 1521-38-6 ]

2,3-Dimethoxybenzoic acid

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[ 6342-70-7 ]

Methyl 2-hydroxy-3-methoxybenzoate

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[ 70424-94-1 ]

Methyl 3,4,5-tris(benzyloxy)benzoate

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Carboxylic Acids

[ 5653-46-3 ]

2-Hydroxy-3,4-dimethoxybenzoic acid

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[ 490-64-2 ]

2,4,5-Trimethoxybenzoic acid

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[ 1521-38-6 ]

2,3-Dimethoxybenzoic acid

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[ 6161-65-5 ]

2-Methoxy-6-methylbenzoic acid

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Response
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P322
P330	Rinse mouth.
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P342	If experiencing respiratory symptoms:
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P378
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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
P402	Store in a dry place.
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P410 + P412	Protect from sunlight. Do not expose to temperatures exceeding 50 oC/122oF.
P411 + P235	Keep cool.
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P501	Dispose of contents/container to ...
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H200	Unstable explosive
H201	Explosive; mass explosion hazard
H202	Explosive; severe projection hazard
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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
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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. 573-11-5 ] {[proInfo.proName]}

Quality Control of [ 573-11-5 ]

Related Doc. of [ 573-11-5 ]

Product Details of [ 573-11-5 ]

Calculated chemistry of [ 573-11-5 ] Expand+

Physicochemical Properties

Pharmacokinetics

Lipophilicity

Druglikeness

Water Solubility

Medicinal Chemistry

Safety of [ 573-11-5 ]

Application In Synthesis of [ 573-11-5 ]

[ 573-11-5 ] Synthesis Path-Upstream 1~1

Technical Information

Related Functional Groups of [ 573-11-5 ]

Aryls

Ethers

Carboxylic Acids

Precautionary Statements-General

Prevention

Response

Storage

Disposal

Physical hazards

Health hazards

Environmental hazards

Inquiry

Related Functional Groups of
[ 573-11-5 ]