[ CAS No. 34785-11-0 ] {[proInfo.proName]}

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2D 3D

Structure of 34785-11-0 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 34785-11-0 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 34785-11-0 ]

SDS Specification

Alternatived Products of [ 34785-11-0 ]

Product Details of [ 34785-11-0 ]

CAS No. :	34785-11-0	MDL No. :	MFCD00598887
Formula :	C₁₀H₇NO₃	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ILNJBIQQAIIMEY-UHFFFAOYSA-N
M.W :	189.17	Pubchem ID :	220875
Synonyms :

Calculated chemistry of [ 34785-11-0 ] Expand+

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	10
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	50.73
TPSA :	70.42 ?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) :	-6.1 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.88
Log Po/w (XLOGP3) :	1.91
Log Po/w (WLOGP) :	1.64
Log Po/w (MLOGP) :	-0.35
Log Po/w (SILICOS-IT) :	1.31
Consensus Log Po/w :	1.08

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.68
Solubility :	0.396 mg/ml ; 0.0021 mol/l
Class :	Soluble
Log S (Ali) :	-3.01
Solubility :	0.184 mg/ml ; 0.000973 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.5
Solubility :	0.597 mg/ml ; 0.00316 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.29

Safety of [ 34785-11-0 ]

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

Application In Synthesis of [ 34785-11-0 ]

* 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 [ 34785-11-0 ]

[ 34785-11-0 ] Synthesis Path-Downstream 1~1

1
[ 26892-90-0 ]
[ 34785-11-0 ]
[ 13721-01-2 ]

Yield	Reaction Conditions	Operation in experiment
92%	In sodium hydroxide;	A-1; 4-Oxo-1,4-dihydroquinoline-3-carboxylic acid4-Hydroxyquinoline-3-carboxylic acid ethyl ester (15 g, 69 mmol) was suspended in sodium hydroxide solution (2N, 150 mL) and stirred for 2 h under reflux.After cooling, the mixture was filtered, and the filtrate was acidified to pH 4 with 2N HCl.The resulting precipitate was collected via filtration, washed with water and dried under vacuum to give 4-oxo-1,4-dihydroquinoline-3-carboxylic acid (A-1) as a pale white solid (10.5 g, 92percent).1H NMR (d-DMSO) delta 15.34 (s, 1H), 13.42 (s, 1H), 8.89 (s, 1H), 8.28 (d, J=8.0 Hz, 1H), 7.88 (m, 1H), 7.81 (d, J=8.4 Hz, 1H), 7.60 (m, 1H).

Reference： [1]Patent: US2011/98311,2011,A1

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Isomers

Technical Information

? Appel Reaction ? Arndt-Eistert Homologation ? Buchwald-Hartwig C-N Bond and C-O Bond Formation Reactions ? Chugaev Reaction ? Corey-Kim Oxidation ? Dess-Martin Oxidation ? Hunsdiecker-Borodin Reaction ? Hydride Reductions ? Jones Oxidation ? Martin's Sulfurane Dehydrating Reagent ? Mitsunobu Reaction ? Moffatt Oxidation ? Oxidation of Alcohols by DMSO ? Passerini Reaction ? Preparation of Alcohols ? Preparation of Amines ? Preparation of Carboxylic Acids ? Reactions of Alcohols ? Reactions of Amines ? Reactions of Carboxylic Acids ? Reactions with Organometallic Reagents ? Ritter Reaction ? Schmidt Reaction ? Sharpless Olefin Synthesis ? Specialized Acylation Reagents-Ketenes ? Swern Oxidation ? Ugi Reaction

Historical Records

Related Functional Groups of
[ 34785-11-0 ]

Alcohols

[ 28027-16-9 ]

4-Hydroxy-6-methoxyquinoline-3-carboxylic acid

Similarity: 0.94

[ 1137826-05-1 ]

6-Hydroxyquinoline-3-carboxylic acid

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[ 659730-27-5 ]

7-Hydroxyquinoline-3-carboxylic acid

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[ 860205-92-1 ]

7-Bromo-4-hydroxyquinoline-3-carboxylic acid

Similarity: 0.89

[ 98948-95-9 ]

6-Bromo-4-hydroxyquinoline-3-carboxylic acid

Similarity: 0.89

Carboxylic Acids

[ 28027-17-0 ]

4-Hydroxy-7-methoxyquinoline-3-carboxylic acid

Similarity: 0.94

[ 28027-16-9 ]

4-Hydroxy-6-methoxyquinoline-3-carboxylic acid

Similarity: 0.94

[ 1137826-05-1 ]

6-Hydroxyquinoline-3-carboxylic acid

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[ 659730-27-5 ]

7-Hydroxyquinoline-3-carboxylic acid

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[ 98948-95-9 ]

6-Bromo-4-hydroxyquinoline-3-carboxylic acid

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Related Parent Nucleus of
[ 34785-11-0 ]

Quinolines

[ 28027-17-0 ]

4-Hydroxy-7-methoxyquinoline-3-carboxylic acid

Similarity: 0.94

[ 28027-16-9 ]

4-Hydroxy-6-methoxyquinoline-3-carboxylic acid

Similarity: 0.94

[ 26892-90-0 ]

Ethyl 4-hydroxyquinoline-3-carboxylate

Similarity: 0.93

[ 1137826-05-1 ]

6-Hydroxyquinoline-3-carboxylic acid

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[ 659730-27-5 ]

7-Hydroxyquinoline-3-carboxylic acid

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P233	Keep container tightly closed.
P234	Keep only in original container.
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P302 + P352	IF ON SKIN: wash with plenty of soap and water.
P321
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P342	If experiencing respiratory symptoms:
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P362	Take off contaminated clothing and wash before reuse.
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P372	Explosion risk in case of fire.
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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P391	Collect spillage. Hazardous to the aquatic environment
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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:
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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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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P501	Dispose of contents/container to ...
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Physical hazards
Code	Phrase
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
H205	May mass explode in fire
H220	Extremely flammable gas
H221	Flammable gas
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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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H261	In contact with water releases flammable gas
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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
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H420	Harms public health and the environment by destroying ozone in the upper atmosphere

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[ CAS No. 34785-11-0 ] {[proInfo.proName]}

Quality Control of [ 34785-11-0 ]

Related Doc. of [ 34785-11-0 ]

Product Details of [ 34785-11-0 ]

Calculated chemistry of [ 34785-11-0 ] Expand+

Physicochemical Properties

Pharmacokinetics

Lipophilicity

Druglikeness

Water Solubility

Medicinal Chemistry

Safety of [ 34785-11-0 ]

Application In Synthesis of [ 34785-11-0 ]

[ 34785-11-0 ] Synthesis Path-Downstream 1~1

Technical Information

Related Functional Groups of [ 34785-11-0 ]

Alcohols

Carboxylic Acids

Related Parent Nucleus of [ 34785-11-0 ]

Quinolines

Precautionary Statements-General

Prevention

Response

Storage

Disposal

Physical hazards

Health hazards

Environmental hazards

Inquiry

Related Functional Groups of
[ 34785-11-0 ]

Related Parent Nucleus of
[ 34785-11-0 ]