[ CAS No. 606-18-8 ] {[proInfo.proName]}

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2D 3D

Structure of 606-18-8 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 606-18-8 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 606-18-8 ]

SDS Specification

Alternatived Products of [ 606-18-8 ]

Product Details of [ 606-18-8 ]

CAS No. :	606-18-8	MDL No. :	MFCD00024261
Formula :	C₇H₆N₂O₄	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	JJPIVRWTAGQTPQ-UHFFFAOYSA-N
M.W :	182.13	Pubchem ID :	219633
Synonyms :

Calculated chemistry of [ 606-18-8 ] Expand+

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	2
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	46.63
TPSA :	109.14 ?2

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.64 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.81
Log Po/w (XLOGP3) :	1.09
Log Po/w (WLOGP) :	0.88
Log Po/w (MLOGP) :	-1.15
Log Po/w (SILICOS-IT) :	-1.62
Consensus Log Po/w :	0.0

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.87
Solubility :	2.48 mg/ml ; 0.0136 mol/l
Class :	Very soluble
Log S (Ali) :	-2.97
Solubility :	0.193 mg/ml ; 0.00106 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-0.79
Solubility :	29.3 mg/ml ; 0.161 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	3.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.82

Safety of [ 606-18-8 ]

Signal Word:	Warning	Class:
Precautionary Statements:	P280-P305+P351+P338	UN#:
Hazard Statements:	H302	Packing Group:
GHS Pictogram:

Application In Synthesis of [ 606-18-8 ]

* 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.

Upstream synthesis route of [ 606-18-8 ]
Downstream synthetic route of [ 606-18-8 ]

[ 606-18-8 ] Synthesis Path-Upstream 1~1

1
[ 606-18-8 ]
[ 78146-52-8 ]
[ 162135-93-5 ]

Reference： [1] Patent: US5545646, 1996, A,

[ 606-18-8 ] Synthesis Path-Downstream 1~2

1
[ 607-35-2 ]
[ 64-19-7 ]
[ 25369-31-7 ]
[ 606-18-8 ]
[ 97271-98-2 ]
[ 97272-30-5 ]
[ 97271-96-0 ]
[ 97271-97-1 ]

Reference： [1]Tetrahedron,1985,vol. 41,p. 511 - 518

2
[ 2734-70-5 ]
[ 606-18-8 ]
C₁₅H₁₅N₃O₅ [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	With benzotriazol-1-ol; 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride; In dichloromethane; at 20℃;	General procedure: To a mixture of benzoic acids 4 (7) (4 mmol),1-ethyl-3-(3-dimethyllaminopropyl) carbodiimide hydrochloride (4.8 mmol) and N-hydroxybenzotrizole (0.48 mmol) wereadded amines (4.8 mmol) at room temperature. The reaction mixture was stirredfor overnight and washed with water successively. The organic layer was driedover anhydrous sodium sulfate. Then the solvent was removed in vacuo to affordcrude compounds 5 (8).

Reference： [1]Bioorganic and Medicinal Chemistry Letters,2016,vol. 26,p. 3064 - 3066

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Isomers

Technical Information

? Arndt-Eistert Homologation ? Benzylic Oxidation ? Birch Reduction ? Blanc Chloromethylation ? Buchwald-Hartwig C-N Bond and C-O Bond Formation Reactions ? Chan-Lam Coupling Reaction ? Friedel-Crafts Reaction ? Hunsdiecker-Borodin Reaction ? Hydride Reductions ? Hydrogenolysis of Benzyl Ether ? Leuckart-Wallach Reaction ? Mannich Reaction ? Passerini Reaction ? Petasis Reaction ? Preparation of Alkylbenzene ? Preparation of Amines ? Preparation of Carboxylic Acids ? Reactions of Amines ? Reactions of Benzene and Substituted Benzenes ? Reactions of Carboxylic Acids ? Schmidt Reaction ? Specialized Acylation Reagents-Ketenes ? Specialized Acylation Reagents-Vilsmeier Reagent ? Ugi Reaction ? Vilsmeier-Haack Reaction

Historical Records

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[ 606-18-8 ]

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Ghs Precautionary Statements

Precautionary Statements-General
Code	Phrase
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Code	Phrase
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P230	Keep wetted
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Response
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P320
P302 + P352	IF ON SKIN: wash with plenty of soap and water.
P321
P322
P330	Rinse mouth.
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P337	If eye irritation persists:
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P341	If breathing is difficult, remove victim to fresh air and keep at rest in a position comfortable for breathing.
P342	If experiencing respiratory symptoms:
P350	Gently wash with plenty of soap and water.
P351	Rinse cautiously with water for several minutes.
P352	Wash with plenty of soap and water.
P353	Rinse skin with water/shower.
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P376	Stop leak if safe to do so. Oxidising gases (section 2.4) 1
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P378
P380	Evacuate area.
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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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P422
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.
Disposal
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P501	Dispose of contents/container to ...
P502	Refer to manufacturer/supplier for information on recovery/recycling

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H200	Unstable explosive
H201	Explosive; mass explosion hazard
H202	Explosive; severe projection hazard
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H204	Fire or projection hazard
H205	May mass explode in fire
H220	Extremely flammable gas
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H231	May react explosively even in the absence of air at elevated pressure and/or temperature
H240	Heating may cause an explosion
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H250	Catches fire spontaneously if exposed to air
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H252	Self-heating in large quantities; may catch fire
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H261	In contact with water releases flammable gas
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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

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[ CAS No. 606-18-8 ] {[proInfo.proName]}

Quality Control of [ 606-18-8 ]

Related Doc. of [ 606-18-8 ]

Product Details of [ 606-18-8 ]

Calculated chemistry of [ 606-18-8 ] Expand+

Physicochemical Properties

Pharmacokinetics

Lipophilicity

Druglikeness

Water Solubility

Medicinal Chemistry

Safety of [ 606-18-8 ]

Application In Synthesis of [ 606-18-8 ]

[ 606-18-8 ] Synthesis Path-Upstream 1~1

[ 606-18-8 ] Synthesis Path-Downstream 1~2

Technical Information

Related Functional Groups of [ 606-18-8 ]

Aryls

Amines

Carboxylic Acids

Nitroes

Precautionary Statements-General

Prevention

Response

Storage

Disposal

Physical hazards

Health hazards

Environmental hazards

Inquiry

Related Functional Groups of
[ 606-18-8 ]