[ CAS No. 80379-31-3 ] {[proInfo.proName]}

Name: 80379-31-3|Ethyl 3-hydroxy-2H-chromene-4-carboxylate|97%
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SKU: A291003
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2D 3D

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Quality Control of [ 80379-31-3 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 80379-31-3 ]

SDS Specification

Alternatived Products of [ 80379-31-3 ]

Product Details of [ 80379-31-3 ]

CAS No. :	80379-31-3	MDL No. :	MFCD29044869
Formula :	C₁₂H₁₂O₄	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	DDXHXXBEFRUFHF-UHFFFAOYSA-N
M.W :	220.22	Pubchem ID :	54689153
Synonyms :

Calculated chemistry of [ 80379-31-3 ]

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.25
Num. rotatable bonds :	3
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	58.19
TPSA :	55.76 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) :	-6.15 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.5
Log Po/w (XLOGP3) :	2.11
Log Po/w (WLOGP) :	1.91
Log Po/w (MLOGP) :	0.92
Log Po/w (SILICOS-IT) :	1.98
Consensus Log Po/w :	1.88

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.61
Solubility :	0.535 mg/ml ; 0.00243 mol/l
Class :	Soluble
Log S (Ali) :	-2.91
Solubility :	0.27 mg/ml ; 0.00123 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.85
Solubility :	0.31 mg/ml ; 0.00141 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.04

Safety of [ 80379-31-3 ]

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

Application In Synthesis of [ 80379-31-3 ]

* 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.

Upstream synthesis route of [ 80379-31-3 ]
Downstream synthetic route of [ 80379-31-3 ]

[ 80379-31-3 ] Synthesis Path-Upstream 1~4

1
[ 80379-31-3 ]
[ 19090-04-1 ]

Yield	Reaction Conditions	Operation in experiment
84%	at 210℃; for 0.5 h; Inert atmosphere	The mixture of 2a (44 mg, 0.2 mmol) and Ph₂O (400 mg) was heated to 210 °C under argon for 30 min. After cooling to the room temperature, the residue was purified on silica gel (PE/EtOAc, 30:1) to get the product as a colorless oil (25 mg, 84percent). ¹H NMR (400 MHz, CDCl₃): δ 7.26–7.22 (m, 1H), 7.14–7.12 (m, 1H), 7.06 (d, J=7.6 Hz, 2H), 4.41 (s, 2H), 3.62 (s, 2H); ¹³C NMR (100 MHz, CDCl₃): δ 207.74, 154.65, 129.08, 128.58, 123.45, 121.63, 117.80, 73.08, 41.03 ppm. The date of the compound is identical with the described date of the reference.¹⁶

Reference： [1] Journal of Heterocyclic Chemistry, 1981, vol. 18, # 6, p. 1123 - 1125
[2] Tetrahedron, 2014, vol. 70, # 21, p. 3400 - 3406

2
[ 14650-51-2 ]
[ 80379-31-3 ]

Yield	Reaction Conditions	Operation in experiment
90%	With bis{rhodium[3,3'-(1,3-phenylene)bis(2,2-dimethylpropanoic acid)] In dichloromethane at 20℃; for 2 h; Inert atmosphere	General procedure: A solution of α-diazo-β-ketoester (0.5 mmol) in CH₂Cl₂ (5 mL) is added via syringe pump at a rate of 5–10 mL/h to a stirred solution of Rh₂(esp)₂ (2 mg, 0.5 mol percent) in anhydrous CH₂Cl₂ (5 mL) at room temperature under a nitrogen atmosphere. The reaction mixture was continued stirring for another hour upon the completion of addition. After evaporating all the volatiles, the residue was purified by flash column chromatography eluting with the mixture of petroleum ether and ethyl acetate (50:1). 4.3.1 Ethyl 3-hydroxy-2H-chromene-4-carboxylate (2a) (0032) Light yellow solid; isolated yield 90percent (100 mg). R_f 0.55 (PE/EtOAc, 10:1); mp 57.6–57.9 °C. ¹H NMR (400 MHz, CDCl₃) δ 12.97 (s, 1H), 7.78 (dd, J=7.9, 1.6 Hz, 1H), 7.07 (dt, J=7.9, 1.6 Hz, 1H), 6.98 (dt, J=7.9, 1.4 Hz, 1H), 6.91 (dd, J=7.9, 1.4 Hz, 1H), 4.65 (s, 2H), 4.43 (q, J=7.1 Hz, 2H), 1.44 (t, J=7.1 Hz, 3H); ¹³C NMR (100 MHz, CDCl₃) δ 171.01, 169.45, 151.40, 126.60, 125.85, 122.34, 120.12, 116.50, 97.20, 66.07, 61.65, 14.39 ppm; HRMS (ESI): m/z [M+H]⁺ calcd for C₁₂H₁₃O₄ 221.0808, found 221.0805.

Reference： [1] Tetrahedron, 2014, vol. 70, # 21, p. 3400 - 3406

3
[ 41873-64-7 ]
[ 80379-31-3 ]

Reference： [1] Heterocycles, 2010, vol. 81, # 2, p. 371 - 380

4
[ 41051-18-7 ]
[ 80379-31-3 ]

Reference： [1] Tetrahedron, 2014, vol. 70, # 21, p. 3400 - 3406

[ 80379-31-3 ] Synthesis Path-Downstream 1~11

1
[ 19090-04-1 ]
[ 80379-31-3 ]
[ 80379-33-5 ]
[ 66530-10-7 ]

Reference： [1]Journal of Heterocyclic Chemistry,1981,vol. 18,p. 1123 - 1125
[2]Journal of Heterocyclic Chemistry,1981,vol. 18,p. 1123 - 1125

2
[ 6971-52-4 ]
[ 80379-31-3 ]
9-methoxy-8-methyl<1>benzopyrano<3,4-b><1>benzopyran-12-(6H)one [ No CAS ]
[ 66530-10-7 ]

Reference： [1]Journal of Heterocyclic Chemistry,1981,vol. 18,p. 1123 - 1125

3
[ 80379-31-3 ]
[ 19090-04-1 ]

Yield	Reaction Conditions	Operation in experiment
84%	With benzophenone; at 210℃; for 0.5h;Inert atmosphere;	The mixture of 2a (44 mg, 0.2 mmol) and Ph2O (400 mg) was heated to 210 °C under argon for 30 min. After cooling to the room temperature, the residue was purified on silica gel (PE/EtOAc, 30:1) to get the product as a colorless oil (25 mg, 84percent). 1H NMR (400 MHz, CDCl3): delta 7.26?7.22 (m, 1H), 7.14?7.12 (m, 1H), 7.06 (d, J=7.6 Hz, 2H), 4.41 (s, 2H), 3.62 (s, 2H); 13C NMR (100 MHz, CDCl3): delta 207.74, 154.65, 129.08, 128.58, 123.45, 121.63, 117.80, 73.08, 41.03 ppm. The date of the compound is identical with the described date of the reference.16

Reference： [1]Journal of Heterocyclic Chemistry,1981,vol. 18,p. 1123 - 1125
[2]Tetrahedron,2014,vol. 70,p. 3400 - 3406

4
[ 80379-31-3 ]
[ 80379-32-4 ]

Reference： [1]Journal of Heterocyclic Chemistry,1981,vol. 18,p. 1123 - 1125

5
[ 80379-31-3 ]
[ 80388-27-8 ]

Reference： [1]Journal of Heterocyclic Chemistry,1981,vol. 18,p. 1123 - 1125

6
[ 41873-64-7 ]
[ 80379-31-3 ]

Reference： [1]Heterocycles,2010,vol. 81,p. 371 - 380

7
[ 80379-31-3 ]
[ 62-53-3 ]
[ 1219594-89-4 ]

Reference： [1]Heterocycles,2010,vol. 81,p. 371 - 380

8
[ 41051-18-7 ]
[ 80379-31-3 ]

Reference： [1]Tetrahedron,2014,vol. 70,p. 3400 - 3406

9
[ 14650-51-2 ]
[ 80379-31-3 ]

Yield	Reaction Conditions	Operation in experiment
90%	With bis{rhodium[3,3'-(1,3-phenylene)bis(2,2-dimethylpropanoic acid)]; In dichloromethane; at 20.0℃; for 2.0h;Inert atmosphere;	General procedure: A solution of alpha-diazo-beta-ketoester (0.5 mmol) in CH2Cl2 (5 mL) is added via syringe pump at a rate of 5-10 mL/h to a stirred solution of Rh2(esp)2 (2 mg, 0.5 mol %) in anhydrous CH2Cl2 (5 mL) at room temperature under a nitrogen atmosphere. The reaction mixture was continued stirring for another hour upon the completion of addition. After evaporating all the volatiles, the residue was purified by flash column chromatography eluting with the mixture of petroleum ether and ethyl acetate (50:1). 4.3.1 Ethyl 3-hydroxy-2H-chromene-4-carboxylate (2a) (0032) Light yellow solid; isolated yield 90% (100 mg). Rf 0.55 (PE/EtOAc, 10:1); mp 57.6-57.9 C. 1H NMR (400 MHz, CDCl3) delta 12.97 (s, 1H), 7.78 (dd, J=7.9, 1.6 Hz, 1H), 7.07 (dt, J=7.9, 1.6 Hz, 1H), 6.98 (dt, J=7.9, 1.4 Hz, 1H), 6.91 (dd, J=7.9, 1.4 Hz, 1H), 4.65 (s, 2H), 4.43 (q, J=7.1 Hz, 2H), 1.44 (t, J=7.1 Hz, 3H); 13C NMR (100 MHz, CDCl3) delta 171.01, 169.45, 151.40, 126.60, 125.85, 122.34, 120.12, 116.50, 97.20, 66.07, 61.65, 14.39 ppm; HRMS (ESI): m/z [M+H]+ calcd for C12H13O4 221.0808, found 221.0805.

Reference： [1]Tetrahedron,2014,vol. 70,p. 3400 - 3406

10
[ 80379-31-3 ]
[ 1607825-21-7 ]
[ 1607825-21-7 ]

Yield	Reaction Conditions	Operation in experiment
60 mg	With sodium tetrahydroborate; In methanol; for 0.5h;	To a solution of 2a (66 mg, 0.3 mmol) in methanol (1 mL) was added sodium borohydride (35 mg, 0.9 mmol) at 0 C. After stirring for 30 min, the reaction was stopped by the addition of water (1 mL). The resulting mixture was extracted with EtOAc (10 mL×2), washed with brine, dried over Na2SO4, and concentrated. The residue was purified on silica gel (PE/EtOAc, 5:1) to get the product as a colorless oil (60 mg, 90%). The crude proton NMR showed a 5:1 ratio of a trans/cis mixture. The trans-product was demonstrated by the HSQC/HMBC assignment and further cross peaks identification of NOESY (see Supplementary data). 1H NMR (400 MHz, CDCl3): delta 7.22-7.18 (m, 2H), 6.93-6.87 (m, 2H), 4.34-4.28 (m, 1H), 4.22 (q, J=7.2 Hz, 2H), 4.15-4.13 (m, 1H), 4.03 (d, J=4.4 Hz, 1H), 3.28 (d, J=7.2 Hz, 1H), 1.32 (t, J=7.2 Hz, 3H); 13C NMR (100 MHz, CDCl3): delta 172.39, 153.73, 130.29, 129.05, 121.02, 117.12, 117.00, 67.40, 64.22, 61.65, 46.13, 14.26 ppm; HRMS (ESI): m/z [M+H]+ calcd for C12H15O4 223.0970, found 223.0960.

Reference： [1]Tetrahedron,2014,vol. 70,p. 3400 - 3406

11
[ 50-01-1 ]
[ 80379-31-3 ]
[ 1607825-20-6 ]

Yield	Reaction Conditions	Operation in experiment
86%	With sodium; In ethanol; at 80.0℃; for 16.0h;	The sodium metal (10 mg, 0.4 mmol) was added to absolute EtOH (400 muL) at room temperature and stirred for 30 min until the solid was dissolved. Guanidine hydrochloride (28.5 mg, 0.3 mmol) and 2a (44 mg, 0.2 mmol) were added to the solution and raise the temperature to 80 C with stirring overnight. Saturated aqueous NH4Cl solution (1 mL) was added to neutralize the reaction. The resulting mixture was extracted with EtOAc (10 mL×2), washed with brine, dried over Na2SO4, and concentrated. The residue was purified on silica gel (CH2Cl2/MeOH, 30:1) to get the product as a colorless solid (37 mg, 86%). 1H NMR (400 MHz, DMSO-d6): delta 11.80 (s, 1H), 8.38 (dd, J=1.6, 7.6 Hz, 1H), 7.05-7.02 (m, 1H), 6.94-6.90 (m, 1H), 6.84-6.82 (m, 2H), 4.75 (s, 2H), 3.17 (d, J=5.6 Hz, 1H); 13C NMR (100 MHz, DMSO-d6): delta 159.47, 158.96, 155.29, 151.39, 126.31, 124.72, 121.48, 120.70, 115.55, 101.70, 67.92 ppm; HRMS (ESI): m/z [M+H]+ calcd for C11H10N3O2 216.0773, found 216.0767.

Reference： [1]Tetrahedron,2014,vol. 70,p. 3400 - 3406

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Physical hazards
Code	Phrase
H200	Unstable explosive
H201	Explosive; mass explosion hazard
H202	Explosive; severe projection hazard
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H222	Extremely flammable aerosol
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H316	Causes mild skin irritation
H317	May cause an allergic skin reaction
H318	Causes serious eye damage
H319	Causes serious eye irritation
H320	Causes eye irritation
H330	Fatal if inhaled
H331	Toxic if inhaled
H332	Harmful if inhaled
H333	May be harmful if inhaled
H334	May cause allergy or asthma symptoms or breathing difficulties if inhaled
H335	May cause respiratory irritation
H336	May cause drowsiness or dizziness
H340	May cause genetic defects
H341	Suspected of causing genetic defects
H350	May cause cancer
H351	Suspected of causing cancer
H360	May damage fertility or the unborn child
H361	Suspected of damaging fertility or the unborn child
H361d	Suspected of damaging the unborn child
H362	May cause harm to breast-fed children
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

[ CAS No. 80379-31-3 ] {[proInfo.proName]}

Quality Control of [ 80379-31-3 ]

Related Doc. of [ 80379-31-3 ]

Product Details of [ 80379-31-3 ]

Calculated chemistry of [ 80379-31-3 ]

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Druglikeness

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Medicinal Chemistry

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Application In Synthesis of [ 80379-31-3 ]

[ 80379-31-3 ] Synthesis Path-Upstream 1~4

[ 80379-31-3 ] Synthesis Path-Downstream 1~11

Related Functional Groups of [ 80379-31-3 ]

Alcohols

Esters

Related Parent Nucleus of [ 80379-31-3 ]

Other Aromatic Heterocycles

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[ 80379-31-3 ]

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[ 80379-31-3 ]