42059-80-3|6-Nitro-4-oxo-4H-chromene-3-carbaldehyde| Ambeed

Alternatived Products of [ 42059-80-3 ]

Product Details of [ 42059-80-3 ]

CAS No. :	42059-80-3	MDL No. :	MFCD00192184
Formula :	C₁₀H₅NO₅	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	JBDRQGWTNRIJRV-UHFFFAOYSA-N
M.W :	219.15	Pubchem ID :	1268078
Synonyms :

Calculated chemistry of [ 42059-80-3 ] Expand+

Safety of [ 42059-80-3 ]

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

Application In Synthesis of [ 42059-80-3 ]

* 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 [ 42059-80-3 ]

[ 42059-80-3 ] Synthesis Path-Downstream 1~21

1
[ 873-83-6 ]
[ 42059-80-3 ]
[ 84668-96-2 ]

Reference： [1]Archiv der Pharmazie,1983,vol. 316,p. 55 - 62

2
[ 1004-40-6 ]
[ 42059-80-3 ]
[ 84668-99-5 ]

Reference： [1]Archiv der Pharmazie,1983,vol. 316,p. 55 - 62

3
[ 67-56-1 ]
[ 42059-80-3 ]
[ 90368-63-1 ]

Reference： [1]Journal of Organic Chemistry,1984,vol. 49,p. 2812 - 2815

4
[ 624-76-0 ]
[ 42059-80-3 ]
[ 96626-13-0 ]

Reference： [1]Tetrahedron,1991,vol. 47,p. 9431 - 9438
[2]Journal of the Chemical Society. Chemical communications,1984,p. 1698 - 1699

5
[ 107-97-1 ]
[ 42059-80-3 ]
[ 99488-39-8 ]

Reference： [1]Journal of the Chemical Society. Perkin transactions I,1985,p. 1747 - 1756

6
[ 42059-80-3 ]
[ 75-07-0 ]
3-Hydroxy-3-(6-nitro-4-oxo-4H-chromen-3-yl)-propionaldehyde [ No CAS ]

Reference： [1]Journal of general chemistry of the USSR,1989,vol. 59,p. 986 - 990
Zhurnal Obshchei Khimii,1989,vol. 59,p. 1116 - 1122

7
[ 42059-80-3 ]
[ 109-92-2 ]
3-ethoxy-4,4a-dihydro-8-nitro-3H,10H-pyrano<4,3-b><1>benzopyran-10-one [ No CAS ]
3-ethoxy-4,4a-dihydro-8-nitro-3H,10H-pyrano<4,3-b><1>benzopyran-10-one [ No CAS ]

Reference： [1]Journal of the Chemical Society. Perkin transactions I,1986,p. 789 - 794

8
[ 42059-80-3 ]
[ 459-73-4 ]
[ 84531-10-2 ]

Reference： [1]Tetrahedron Letters,1982,vol. 23,p. 3953 - 3956
[2]Journal of the Chemical Society. Perkin transactions I,1985,p. 1747 - 1756

9
[ 42059-80-3 ]
[ 540-61-4 ]
[ 99488-28-5 ]

Reference： [1]Journal of the Chemical Society. Perkin transactions I,1985,p. 1747 - 1756

10
[ 42059-80-3 ]
[ 68-11-1 ]
[ 62-53-3 ]
{6-Nitro-4-oxo-3-[1-phenylamino-meth-(Z)-ylidene]-chroman-2-ylsulfanyl}-acetic acid [ No CAS ]

Reference： [1]Journal of Chemical Research, Miniprint,1984,p. 2278 - 2286

11
[ 606-23-5 ]
[ 42059-80-3 ]
2-(6-Nitro-4-oxo-4H-chromen-3-ylmethylene)-indan-1,3-dione [ No CAS ]

Reference： [1]Collection of Czechoslovak Chemical Communications,1995,vol. 60,p. 1178 - 1185

12
[ 42059-80-3 ]
[ 126-81-8 ]
5,5-Dimethyl-2-(6-nitro-4-oxo-4H-chromen-3-ylmethylene)-cyclohexane-1,3-dione [ No CAS ]

Reference： [1]Collection of Czechoslovak Chemical Communications,1995,vol. 60,p. 1178 - 1185

13
[ 64-17-5 ]
[ 42059-80-3 ]
[ 65-49-6 ]
3-(4-carboxy-3-hydroxyphenyl)aminomethylene-2-ethoxy-6-nitrochroman-4-one [ No CAS ]

Reference： [1]Il Farmaco,1995,vol. 50,p. 885 - 888
[2]Tetrahedron,2001,vol. 57,p. 3455 - 3464
[3]Tetrahedron,2001,vol. 57,p. 3455 - 3464

14
[ 42059-80-3 ]
[ 65-49-6 ]
[ 67-63-0 ]
3-(4-carboxy-3-hydroxyphenyl)aminomethylene-6-nitro-2-i-propyloxychroman-4-one [ No CAS ]

Reference： [1]Il Farmaco,1995,vol. 50,p. 885 - 888
[2]Tetrahedron,2001,vol. 57,p. 3455 - 3464

15
[ 288-88-0 ]
[ 55-21-0 ]
[ 42059-80-3 ]
N-[(6-Nitro-4-oxo-4H-chromen-3-yl)-[1,2,4]triazol-1-yl-methyl]-benzamide [ No CAS ]

Reference： [1]Collection of Czechoslovak Chemical Communications,1997,vol. 62,p. 781 - 790

16
[ 288-88-0 ]
[ 42059-80-3 ]
3-(Hydroxy-[1,2,4]triazol-1-yl-methyl)-6-nitro-chromen-4-one [ No CAS ]

Reference： [1]Collection of Czechoslovak Chemical Communications,1997,vol. 62,p. 781 - 790

17
[ 95-14-7 ]
[ 98-92-0 ]
[ 42059-80-3 ]
N-[Benzotriazol-1-yl-(6-nitro-4-oxo-4H-chromen-3-yl)-methyl]-nicotinamide [ No CAS ]

Reference： [1]Collection of Czechoslovak Chemical Communications,1997,vol. 62,p. 781 - 790

18
[ 95-14-7 ]
[ 55-21-0 ]
[ 42059-80-3 ]
N-[Benzotriazol-1-yl-(6-nitro-4-oxo-4H-chromen-3-yl)-methyl]-benzamide [ No CAS ]

Reference： [1]Collection of Czechoslovak Chemical Communications,1997,vol. 62,p. 781 - 790

19
[ 95-14-7 ]
[ 42059-80-3 ]
3-(Benzotriazol-1-yl-hydroxy-methyl)-6-nitro-chromen-4-one [ No CAS ]

Reference： [1]Collection of Czechoslovak Chemical Communications,1997,vol. 62,p. 781 - 790

20
[ 140-87-4 ]
[ 42059-80-3 ]
Cyano-acetic acid [1-(6-nitro-4-oxo-4H-chromen-3-yl)-meth-(E)-ylidene]-hydrazide [ No CAS ]

Reference： [1]Il Farmaco,2000,vol. 55,p. 21 - 26
[2]Il Farmaco,1998,vol. 53,p. 224 - 232

21
[ 42059-80-3 ]
[ 123-54-6 ]
1-[2-hydroxy-5-(2-hydroxy-5-nitro-benzoyl)-phenyl]-ethanone [ No CAS ]

Reference： [1]Journal of Chemical Research - Part S,1998,p. 802 - 803

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Isomers

Technical Information

• Baeyer-Villiger Oxidation • Barbier Coupling Reaction • Baylis-Hillman Reaction • Bucherer-Bergs Reaction • Clemmensen Reduction • Complex Metal Hydride Reductions • Corey-Bakshi-Shibata (CBS) Reduction • Corey-Chaykovsky Reaction • Corey-Fuchs Reaction • Fischer Indole Synthesis • Grignard Reaction • Hantzsch Dihydropyridine Synthesis • Henry Nitroaldol Reaction • Horner-Wadsworth-Emmons Reaction • Hydride Reductions • Julia-Kocienski Olefination • Knoevenagel Condensation • Lawesson's Reagent • Leuckart-Wallach Reaction • McMurry Coupling • Meerwein-Ponndorf-Verley Reduction • Mukaiyama Aldol Reaction • Nozaki-Hiyama-Kishi Reaction • Passerini Reaction • Paternò-Büchi Reaction • Petasis Reaction • Peterson Olefination • Pictet-Spengler Tetrahydroisoquinoline Synthesis • Preparation of Aldehydes and Ketones • Preparation of Amines • Prins Reaction • Reactions of Aldehydes and Ketones • Reactions of Amines • Reformatsky Reaction • Robinson Annulation • Schlosser Modification of the Wittig Reaction • Schmidt Reaction • Specialized Acylation Reagents-Ketenes • Stetter Reaction • Stobbe Condensation • Tebbe Olefination • Ugi Reaction • Wittig Reaction • Wolff-Kishner Reduction

Historical Records

Related Functional Groups of
[ 42059-80-3 ]

Aldehydes

[ 879559-54-3 ]

6-Methyl-8-nitro-4-oxo-4H-chromene-3-carbaldehyde

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8-Nitro-4-oxo-4H-chromene-3-carbaldehyde

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Ketones

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6-Methyl-8-nitro-4-oxo-4H-chromene-3-carbaldehyde

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8-Nitro-4-oxo-4H-chromene-3-carbaldehyde

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Nitroes

[ 879559-54-3 ]

6-Methyl-8-nitro-4-oxo-4H-chromene-3-carbaldehyde

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8-Nitro-4-oxo-4H-chromene-3-carbaldehyde

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Related Parent Nucleus of
[ 42059-80-3 ]

Other Aromatic Heterocycles

[ 879559-54-3 ]

6-Methyl-8-nitro-4-oxo-4H-chromene-3-carbaldehyde

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Ghs Precautionary Statements

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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.
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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.
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P370 + P378	In case of fire:
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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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Num. heavy atoms :	16
Num. arom. heavy atoms :	10
Fraction Csp3 :	0.0
Num. rotatable bonds :	2
Num. H-bond acceptors :	5.0
Num. H-bond donors :	0.0
Molar Refractivity :	56.69
TPSA :	93.1 Å²

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.89 cm/s

Log Po/w (iLOGP) :	1.12
Log Po/w (XLOGP3) :	1.05
Log Po/w (WLOGP) :	1.51
Log Po/w (MLOGP) :	-0.83
Log Po/w (SILICOS-IT) :	0.4
Consensus Log Po/w :	0.65

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.55

Log S (ESOL) :	-2.19
Solubility :	1.41 mg/ml ; 0.00645 mol/l
Class :	Soluble
Log S (Ali) :	-2.6
Solubility :	0.556 mg/ml ; 0.00254 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.95
Solubility :	0.247 mg/ml ; 0.00113 mol/l
Class :	Soluble

Product Details of [ 42059-80-3 ]

Calculated chemistry of [ 42059-80-3 ] Expand+

Physicochemical Properties

Pharmacokinetics

Lipophilicity

Druglikeness

Water Solubility

Medicinal Chemistry

Safety of [ 42059-80-3 ]

Application In Synthesis of [ 42059-80-3 ]

[ 42059-80-3 ] Synthesis Path-Downstream 1~21

Technical Information