[ CAS No. 6958-37-8 ] {[proInfo.proName]}

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2D 3D

Structure of 6958-37-8 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 6958-37-8 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 6958-37-8 ]

SDS Specification

Alternatived Products of [ 6958-37-8 ]

Product Details of [ 6958-37-8 ]

CAS No. :	6958-37-8	MDL No. :	MFCD06203492
Formula :	C₉H₆N₂O₄	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	OOOJXNVTVWRZMA-UHFFFAOYSA-N
M.W :	206.16	Pubchem ID :	248136
Synonyms :

Calculated chemistry of [ 6958-37-8 ] Expand+

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.0
Num. rotatable bonds :	2
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	54.08
TPSA :	98.91 ?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) :	-6.27 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.45
Log Po/w (XLOGP3) :	1.82
Log Po/w (WLOGP) :	1.77
Log Po/w (MLOGP) :	0.06
Log Po/w (SILICOS-IT) :	-0.3
Consensus Log Po/w :	0.76

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.58
Solubility :	0.546 mg/ml ; 0.00265 mol/l
Class :	Soluble
Log S (Ali) :	-3.52
Solubility :	0.0627 mg/ml ; 0.000304 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.04
Solubility :	1.86 mg/ml ; 0.00904 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.7

Safety of [ 6958-37-8 ]

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

Application In Synthesis of [ 6958-37-8 ]

* 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 [ 6958-37-8 ]
Downstream synthetic route of [ 6958-37-8 ]

[ 6958-37-8 ] Synthesis Path-Upstream 1~1

1
[ 67-56-1 ]
[ 6958-37-8 ]
[ 686747-51-3 ]

Yield	Reaction Conditions	Operation in experiment
67%	for 6 h; Heating / reflux	To a solution of 5-nitroindole-3-carboxylic acid (2.45 g, 12 mmol) in methanol (50 cm³) was added sulphuric acid (1 cm³) and the solution stirred at reflux for 6 hours. The solution was allowed to cool and then poured onto ice-water, neutralised with sodium bicarbonate and the product filtered to give a yellow solid, which was recrystallised from methanol as an off-white solid. Yield 1.76 g, 67percent. mp 282-284⁰C. δ_H 3.85 (3H, s, OCH₃), 7.65 (IH, d, J 9, H7), 8.08 (IH, dd, Ji 9, J₂ 2.3, H6), 8.35 (IH, s, H2), 8.83 (IH, d, J 2.3, H4), 8.5 (IH, s, NH). uv λmax/nm 320 (15000), 251 (32450), λmin/nm 284, 213; pH 12 λmax/nm 366 (13100), 271 (31500), 213 (48100). m/z 243.1 (M+Na)⁺. Accurate mass measurement on (M+Na)⁺ Ci₀H₈N₂O₄Na 243.0396, deviation -5.73 ppm.

Reference： [1] Collection of Czechoslovak Chemical Communications, 2006, vol. 71, # 6, p. 899 - 911
[2] Patent: WO2007/135380, 2007, A2, . Location in patent: Page/Page column 44
[3] Journal of Medicinal Chemistry, 2012, vol. 55, # 22, p. 9875 - 9890

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Isomers

Technical Information

? Arndt-Eistert Homologation ? Hunsdiecker-Borodin Reaction ? Passerini Reaction ? Preparation of Amines ? Preparation of Carboxylic Acids ? Reactions of Amines ? Reactions of Carboxylic Acids ? Schmidt Reaction ? Specialized Acylation Reagents-Ketenes ? Ugi Reaction

Historical Records

Related Functional Groups of
[ 6958-37-8 ]

Carboxylic Acids

[ 76093-33-9 ]

(R)-5-(Methoxycarbonyl)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylic acid

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[ 74936-72-4 ]

5-(Methoxycarbonyl)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylic acid

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[ 771-50-6 ]

1H-Indole-3-carboxylic acid

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[ 10242-02-1 ]

5-Methyl-1H-indole-3-carboxylic acid

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[ 858515-65-8 ]

4-Methyl-1H-indole-3-carboxylic acid

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Nitroes

[ 686747-51-3 ]

Methyl 5-nitro-1H-indole-3-carboxylate

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[ 21829-09-4 ]

Dimethyl 2,6-dimethyl-4-(4-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate

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[ 76093-33-9 ]

(R)-5-(Methoxycarbonyl)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylic acid

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[ 74936-72-4 ]

5-(Methoxycarbonyl)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylic acid

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[ 20246-81-5 ]

4,4'-Dinitro-[1,1'-biphenyl]-2,2'-dicarboxylic acid

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Related Parent Nucleus of
[ 6958-37-8 ]

Indoles

[ 686747-51-3 ]

Methyl 5-nitro-1H-indole-3-carboxylate

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1H-Indole-3-carboxylic acid

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5-Methyl-1H-indole-3-carboxylic acid

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Ghs Precautionary Statements

Precautionary Statements-General
Code	Phrase
P101	If medical advice is needed,have product container or label at hand.
P102	Keep out of reach of children.
P103	Read label before use
Prevention
Code	Phrase
P201	Obtain special instructions before use.
P202	Do not handle until all safety precautions have been read and understood.
P210	Keep away from heat/sparks/open flames/hot surfaces. - No smoking.
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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P240	Ground/bond container and receiving equipment.
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.
P260	Do not breathe dust/fume/gas/mist/vapours/spray.
P261	Avoid breathing dust/fume/gas/mist/vapours/spray.
P262	Do not get in eyes, on skin, or on clothing.
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P270	Do not eat, drink or smoke when using this product.
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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
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P304	IF INHALED:
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P306	IF ON CLOTHING:
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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.
P332	IF SKIN irritation occurs:
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P334	Immerse in cool water/wrap n wet bandages.
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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:
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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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P361	Remove/Take off immediately all contaminated clothing.
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P363	Wash contaminated clothing before reuse.
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P374	Fight fire with normal precautions from a reasonable distance.
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P378
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P390	Absorb spillage to prevent material damage.
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
P402	Store in a dry place.
P403	Store in a well-ventilated place.
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P411
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P413
P420	Store away from other materials.
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

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
H222	Extremely flammable aerosol
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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
H241	Heating may cause a fire or explosion
H242	Heating may cause a fire
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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H300	Fatal if swallowed
H301	Toxic if swallowed
H302	Harmful if swallowed
H303	May be harmful if swallowed
H304	May be fatal if swallowed and enters airways
H305	May be harmful if swallowed and enters airways
H310	Fatal in contact with skin
H311	Toxic in contact with skin
H312	Harmful in contact with skin
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H316	Causes mild skin irritation
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H361d	Suspected of damaging the unborn child
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H370	Causes damage to organs
H371	May cause damage to organs
H372	Causes damage to organs through prolonged or repeated exposure
H373	May cause damage to organs through prolonged or repeated exposure
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. 6958-37-8 ] {[proInfo.proName]}

Quality Control of [ 6958-37-8 ]

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Product Details of [ 6958-37-8 ]