[ CAS No. 1076-38-6 ] {[proInfo.proName]}

,{[proInfo.pro_purity]}

Cat. No.: {[proInfo.prAm]}

2D 3D

Structure of 1076-38-6 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 1076-38-6 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 1076-38-6 ]

SDS Specification

Alternatived Products of [ 1076-38-6 ]

Product Details of [ 1076-38-6 ]

CAS No. :	1076-38-6	MDL No. :	MFCD00006856
Formula :	C₉H₆O₃	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	VXIXUWQIVKSKSA-UHFFFAOYSA-N
M.W :	162.14	Pubchem ID :	54682930
Synonyms :	Benzotetronic Acid;NSC 11889;4-Coumarinol

Calculated chemistry of [ 1076-38-6 ] Expand+

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	10
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	44.51
TPSA :	50.44 Å²

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
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) :	1.36
Log Po/w (XLOGP3) :	1.27
Log Po/w (WLOGP) :	1.5
Log Po/w (MLOGP) :	1.04
Log Po/w (SILICOS-IT) :	1.97
Consensus Log Po/w :	1.43

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-2.26
Solubility :	0.887 mg/ml ; 0.00547 mol/l
Class :	Soluble
Log S (Ali) :	-1.93
Solubility :	1.91 mg/ml ; 0.0118 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-3.03
Solubility :	0.153 mg/ml ; 0.000942 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.63

Safety of [ 1076-38-6 ]

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 [ 1076-38-6 ]

* 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 [ 1076-38-6 ]

[ 1076-38-6 ] Synthesis Path-Downstream 1~7

1
[ 1123-93-9 ]
[ 50-00-0 ]
[ 1076-38-6 ]
[ 7759-57-1 ]

Reference： [1]Journal of the Chemical Society. Perkin transactions I,1966,vol. 20,p. 1790 - 1792

2
[ 1076-38-6 ]
[ 28785-06-0 ]
[ 109-77-3 ]
C₂₂H₁₈N₂O₃ [ No CAS ]

Reference： [1]Tetrahedron,2010,vol. 66,p. 5637 - 5641

3
[ 1076-38-6 ]
[ 42906-19-4 ]
3,3'-(4-di-p-tolyl-aminobenzylidene)bis-(4-hydroxycoumarin) [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	With piperidine; In ethanol; at 20℃; for 4h;	General procedure: DBH was synthesized according to a previous report [14]. Amixture of 4-(di-p-tolyl-amino)-benzaldehyde (10 mmol) and 4-hydroxycoumarin (20 mmol) was dissolved in 100 mL of EtOH. Afew drops of piperidine were added, and the mixture was stirredfor 4 h at room temperature. After reaction completion as determinedby TLC, water was added until precipitation occurred. Afterfiltering the precipitates, they were sequentially washed with icecooledwater and ethanol and then dried under a vacuum. 3,3'-(4-Di-p-tolyl-amino-benzylidene)-bis-(4-hydroxycoumarin) (DBH): m.p. 213-214 °C. IR(KBr pellet cm-1): 3440, 2350, 1653, 1604, 1560, 1344, 1095, 761 cm-1. 1H NMR (CDCl3, delta, ppm): 11.584(s, 1H), 11.301(s, 1H), 8.014-8.085(m, 2H), 7.616-7.658(m, 2H), 7.411-7.431(d, 4H), 6.992-7.076(m, 12H), 6.067(s, 1H), 2.315(s, 6H). HRMS (ESI+): m/z: calcd for C39H29NO6: 630.1887 [M + Na+]; found: 630.1879.

Reference： [1]Journal of Molecular Structure,2014,vol. 1075,p. 509 - 514

4
[ 1076-38-6 ]
[ 5779-93-1 ]
[ 135-19-3 ]
7-(2,3-dimethylphenyl)-6H,7H-naphtho[1,2:5,6]pyrano[3,2-c]chromen-6-one [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
84%	With potassium 2-oxoimidazolidine-1,3-diide; In water; at 20℃; for 2h;Green chemistry;	General procedure: A mixture containing aldehyde (1 mmol), beta-naphthol (1 mmol; 1.44 g), 4-hydroxycoumarin (1 mmol; 1.62 g), 1mmol% of POImD and 10mL H2O were stirred at room temperature for the required reaction times. The progress of the reaction was monitored by TLC (EtOAc: petroleum ether 1:4). Having completed the reaction, we extracted the product with CHCl3/H2O. After separation of phases and evaporation of the organic phase and recrystallizationof the residue, the pure product was obtained. The aqueous phase was concentrated under reduced pressure to recover the catalyst for subsequent use.

Reference： [1]Journal of Heterocyclic Chemistry,2015,vol. 51,p. 1293 - 1297
[2]Journal of the Chilean Chemical Society,2018,vol. 63,p. 4195 - 4199

5
[ 1076-38-6 ]
[ 42906-19-4 ]
[ 109-77-3 ]
2-amino-4-[4-(di-p-tolyl-amino)-phenyl]-3-cyano-5-oxo-4H,5H-pyrano[3,2-c]chromene [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	With dmap; In ethanol; for 5h;Reflux;	General procedure: Compounds 1?3 were synthesized according to a reported procedure [11]. A mixture of 1,1-dimethyl-3,5-cyclohexanedione (3,5-cyclohexanedione, 4-hydroxycoumarin) (10 mmol), 4-(di-p-tolyl-amino)-benzaldehyde (10 mmol), malononitrile (10 mmol) and 4-(dimethylamino)pyridine (DMAP) (1 mmol) in ethanol (100 mL) was refluxed for 5 h and then cooled to room temperature. The precipitates were filtered and sequentially washed with ice-cooled water and ethanol and then dried under a vacuum.

Reference： [1]Research on Chemical Intermediates,2015,vol. 41,p. 8965 - 8974

6
[ 1076-38-6 ]
[ 363-52-0 ]
10-fluoro-8,9-dihydroxy-6H-benzofuro[3,2-c]chromen-6-one [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
72%	With laccase; In aq. phosphate buffer; at 20℃; for 24h;pH 7.15;Enzymatic reaction;	General procedure: The laccase (Suberase®, 2.0mL) was added to a mixture of the catechol (2.0mmol), coumarin (2.0mmol) and phosphate buffer (20.0mL, 0.10M, pH 7.15) in a 250mL round bottom flask stirred under air at rt. More laccase (2.0mL) was added after 2, 18 and 20h. The mixture was vigorously stirred under air until the substrates were consumed as judged by TLC. The mixture was extracted with EtOAc and washed two times with water (20.0mL). The organic phases were then combined and the solvent evaporated. The residue, a powder, was purified by washing with EtOAc or by flash chromatography or recrystallization. The recrystallization was accomplished from a combination of MeOH and EtOAc. Products were characterized by 1H NMR, 13C NMR, and MS.

Reference： [1]Bioorganic and Medicinal Chemistry,2017,vol. 25,p. 1172 - 1182

7
[ 1076-38-6 ]
[ 5779-93-1 ]
3,3′-((2′′,3′′-dimethylphenyl)methylene)bis(4-hydroxy-2H-chromen-2-one) [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
73%	With tetraethylammonium bromide; In water; for 2h;Reflux;	General procedure: 6-Fluoro-4-hydroxy /6-chloro-4-hydroxy /4-hydroxy coumarin(1 mmol), and a variety of aromatic aldehydes (0.5 mmol), as well as 10 mol% of tetraethylammonium bromide (TEAB) were dissolved indistilled water (15 mL) in a 100 mL round-bottommed flask. The reactionmixture was refluxed for 2 h. Periodic TLC was taken to check theprogress of reaction. Resulting precipitates were filtered, and washedwith distilled water. This afforded products 1-44 in high yields.

Reference： [1]Bioorganic Chemistry,2019,vol. 91

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Isomers

Technical Information

• Acyl Group Substitution • Appel Reaction • Baeyer-Villiger Oxidation • Barbier Coupling Reaction • Baylis-Hillman Reaction • Bouveault-Blanc Reduction • Bucherer-Bergs Reaction • Buchwald-Hartwig C-N Bond and C-O Bond Formation Reactions • Catalytic Hydrogenation • Chugaev Reaction • Clemmensen Reduction • Complex Metal Hydride Reductions • Corey-Bakshi-Shibata (CBS) Reduction • Corey-Chaykovsky Reaction • Corey-Kim Oxidation • Dess-Martin Oxidation • Ester Cleavage • Fischer Indole Synthesis • Grignard Reaction • Henry Nitroaldol Reaction • Horner-Wadsworth-Emmons Reaction • Hydride Reductions • Jones Oxidation • Lawesson's Reagent • Leuckart-Wallach Reaction • Martin's Sulfurane Dehydrating Reagent • McMurry Coupling • Meerwein-Ponndorf-Verley Reduction • Mitsunobu Reaction • Moffatt Oxidation • Oxidation of Alcohols by DMSO • Passerini Reaction • Paternò-Büchi Reaction • Petasis Reaction • Peterson Olefination • Pictet-Spengler Tetrahydroisoquinoline Synthesis • Preparation of Alcohols • Preparation of Aldehydes and Ketones • Preparation of Amines • Prins Reaction • Reactions of Alcohols • Reactions of Aldehydes and Ketones • Reactions of Amines • Reactions with Organometallic Reagents • Reformatsky Reaction • Ritter Reaction • Robinson Annulation • Schlosser Modification of the Wittig Reaction • Schmidt Reaction • Sharpless Olefin Synthesis • Specialized Acylation Reagents-Carbodiimides and Related Reagents • Specialized Acylation Reagents-Ketenes • Stobbe Condensation • Swern Oxidation • Tebbe Olefination • Ugi Reaction • Wittig Reaction • Wolff-Kishner Reduction

Historical Records

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[ 1076-38-6 ]

Alcohols

[ 2732-18-5 ]

5,7-Dihydroxy-2H-chromen-2-one

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7-Hydroxy-4-methyl-2-oxo-2H-chromene-8-carbaldehyde

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6,7-Dihydroxy-4-methyl-2H-chromen-2-one

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6-Fluoro-4-hydroxy-2H-chromen-2-one

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5,7-Dihydroxy-2H-chromen-2-one

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4-Hydroxy-5,6-dimethyl-2H-pyran-2-one

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6-Methyl-2H-chromen-2-one

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[ 1076-38-6 ]

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5,7-Dihydroxy-2H-chromen-2-one

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6-Methyl-2H-chromen-2-one

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7-Hydroxy-4-methyl-2-oxo-2H-chromene-8-carbaldehyde

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P301 + P310	IF SWALLOWED: Immediately call a POISON CENTER or doctor/physician.
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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.
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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:
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Code	Phrase
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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

[ CAS No. 1076-38-6 ] {[proInfo.proName]}

Quality Control of [ 1076-38-6 ]

Related Doc. of [ 1076-38-6 ]

Product Details of [ 1076-38-6 ]

Calculated chemistry of [ 1076-38-6 ] Expand+

Physicochemical Properties

Pharmacokinetics

Lipophilicity

Druglikeness

Water Solubility

Medicinal Chemistry

Safety of [ 1076-38-6 ]

Application In Synthesis of [ 1076-38-6 ]

[ 1076-38-6 ] Synthesis Path-Downstream 1~7

Technical Information

Related Functional Groups of [ 1076-38-6 ]

Alcohols

Esters

Related Parent Nucleus of [ 1076-38-6 ]

Other Aromatic Heterocycles

Precautionary Statements-General

Prevention

Response

Storage

Disposal

Physical hazards

Health hazards

Environmental hazards

Inquiry

Related Functional Groups of
[ 1076-38-6 ]

Related Parent Nucleus of
[ 1076-38-6 ]