[ CAS No. 6754-58-1 ] {[proInfo.proName]}

Name: 6754-58-1|(E)-1-(2,4-Dihydroxy-6-methoxy-3-(3-methylbut-2-en-1-yl)phenyl)-3-(4-hydroxyphenyl)prop-2-en-1-one|99%
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SKU: A139015
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2D 3D

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Quality Control of [ 6754-58-1 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 6754-58-1 ]

SDS Specification

Alternatived Products of [ 6754-58-1 ]

Product Details of [ 6754-58-1 ]

CAS No. :	6754-58-1	MDL No. :	MFCD00210576
Formula :	C₂₁H₂₂O₅	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ORXQGKIUCDPEAJ-YRNVUSSQSA-N
M.W :	354.40	Pubchem ID :	639665
Synonyms :		Chemical Name :	(E)-1-(2,4-Dihydroxy-6-methoxy-3-(3-methylbut-2-en-1-yl)phenyl)-3-(4-hydroxyphenyl)prop-2-en-1-one

Calculated chemistry of [ 6754-58-1 ]

Physicochemical Properties

Num. heavy atoms :	26
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.19
Num. rotatable bonds :	6
Num. H-bond acceptors :	5.0
Num. H-bond donors :	3.0
Molar Refractivity :	102.53
TPSA :	86.99 Å²

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-4.86 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.93
Log Po/w (XLOGP3) :	5.07
Log Po/w (WLOGP) :	4.11
Log Po/w (MLOGP) :	2.36
Log Po/w (SILICOS-IT) :	4.31
Consensus Log Po/w :	3.76

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.18
Solubility :	0.00236 mg/ml ; 0.00000665 mol/l
Class :	Moderately soluble
Log S (Ali) :	-6.64
Solubility :	0.0000814 mg/ml ; 0.00000023 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-4.58
Solubility :	0.00926 mg/ml ; 0.0000261 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.16

Safety of [ 6754-58-1 ]

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 [ 6754-58-1 ]

* 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 [ 6754-58-1 ]

[ 6754-58-1 ] Synthesis Path-Downstream 1~2

1
[ 6754-58-1 ]
[ 189299-05-6 ]

Yield	Reaction Conditions	Operation in experiment
74%	With 2,3-dicyano-5,6-dichloro-p-benzoquinone In 1,4-dioxane at 95℃; for 4h;	3.3.2. Xanthohumol C (2) DDQ (227 mg, 1 mmol) and 1 (354 mg, 1 mmol) were dissolved in anhydrous 1,4-dioxane (25 mL).The reaction mixture was heated to 95 °C for 4 h, then cooled to room temperature and 40 mL of ethylacetate was added. The mixture was washed with equal volumes (20 mL) of water, saturated NaHCO3solution, water and brine. The organic phase was dried over MgSO4, evaporated and purified bycolumn chromatography (eluent: chloroform-methanol 9:1) to give xanthohumol C (2): yield 74%,orange amorphous powder; UV (MeOH) λmax 233, 285, 370 nm; 1H-NMR (600 MHz, acetone-d6) δ:1.42 (6H, s, H-4'', H-5''), 3.97 (3H, s, C6'-OCH3), 5.53 (1H, d, J = 9.9 Hz, H-2''), 6.00 (1H, s, H-5'),6.62 (1H, d, J = 9.9 Hz, H-1''), 6.92 (2H, m, J = 7,1 Hz, H-3, H-5), 7.59 (2H, m, J = 7.1 Hz, H-2, H-6), 7.76 (1H, d, J = 15.4 Hz, H-β), 7.85 (1H, d, J = 15.4 Hz, H-α), and 14.85 (s, C2'-OH); 13C-NMR (150 MHz,acetone-d6) δ: 28.52 (C-4'', C-5''), 56.46 (C6'-OCH3), 78.73 (C-3''), 92.34 (C-5'), 103.36 (C-3'), 106.46(C-1'), 116.53 (C-1''), 116.76 (C-3, C-5), 124.96 (H-α), 126.20 (C-2''), 127.87 (C-1), 131.30 (C-2, C-6),143.71 (H-β), 160.66 (C-4), 161.01 (C-4'), 163.24 (C-2'), 163.64 (C-6'), and 193.32 (C=O). HR ESI-MS m/z:351.1234 [M - H]- (calcd for C21H20O5 - H, 351.1238).
55.4%	With 2,3-dicyano-5,6-dichloro-p-benzoquinone In 1,4-dioxane; benzene at 120℃; for 0.05h; Microwave irradiation;	2 Synthesis of (E)-1-(5-hydroxy-7-methoxy-2,2-dimethyl-2H-chromen-6-yl)-3-(4-hydroxyphenyl)prop-2-en-1-one (compound 1a; ENDF 1) A solution of xanthohumol (200 mg, 0.56 mmol, 1 eq) and 2,3-Dichloro-5,6-dicyanobenzoquinone (Jain. Gupta, et al. Tetrahedron 1978, 34(24), 3563-3567) (128 mg, 0.56 mmol, 1 eq) in 1 ml benzene (dry) with 2 drops of dioxan was radiated in microwave at 120° C. for 3 min. Dicyanobenzoquinone (DDQ) was separated by filtration and the filtrate was concentrated in vacuo. The residue was purified by silica gel column chromatography (ethyl acetate/hexane: 2/3) to give 109.2 mg (55.4%) of a yellow solid, M=352 g/mol (C21H20O5). 1H-NMR (CDCl3): δ (ppm): 1.44 (s, 6H, 2*CH3), 3.89 (s, 3H2OCH3), 5.44 (d, J=11.03 Hz, 1H, H-5'), 5.9 (s, 1H, H-5"), 6.63 (d, J=11.03 Hz, 1H, H-4"), 6.84 (d, J=8.58 Hz, 2H, H-3 & H-5), 7.46 (d, J=8.58 Hz, 2H, H-2 & H-6), 7.7 (s, 2H, H-β & H-α), 14.60 (s, 1H, -OH) 13C-NMR (CDCl3): 192.8 (CO), 162.6 (C-2'), 162.5 (C-4'), 160.3 (C-6'), 157.7 (C-4), 142.4 (C-(3), 130.3 (C-2 & C-6), 128.5 (C-1), 125.4 (C-5"), 125.3 (C-α), 116.1 (C-3 & C-5), 106.2 (C-1'), 103.1 (C-3'), 91.6 (C-5'), 78.3 (C-6"), 55.9 (OCH3), 28.4 (C-7"& C-8")
51%	With 2,3-dicyano-5,6-dichloro-p-benzoquinone In benzene at 120℃; for 0.0833333h;	Synthesis of Xanthohumol C (2E)-1-(5-hydroxy-7-methoxy-2,2-dimethyl-2H-chromen-6-yl)-3-(4-hydroxyphenyl)prop-2-en-1-one 350 mg (1 mmol) of Xanthohumol and 227 mg (1 mmol) of 2,3-dichloro-5,6-dicyano-1,4-benzoquinone were dissolved in1 mL of dry benzene. The reaction mixture was heated in a mono mode microwave (CEM Discover S-class) at 120°C for 5min. The product was extracted with ethyl acetate and purified using automated column chromatography (Interchim, Puriflash 4250) (51% yield) [5]. 1H-NMR (CDCl3): δ (ppm) = 1.44 (s, 6H, 7″-H & 8″-H),3.89 (s, 3H, OCH3), 5.44 (d, 1H, J = 11.03 Hz, 5″-H), 5.90 (s, 1H,5′-H), 6.63 (d, 1H, J = 11.03Hz, 4″-H), 6.84 (d, 2H, J = 8.58Hz, 3-H & 5-H), 7.46 (d, 2H, J = 8.58 Hz, 2-H & 6-H), 7.70 (s, 2H, H-α&H-β), 14.60 (s, 1H, OH).

50%	With 2,3-dicyano-5,6-dichloro-p-benzoquinone In 1,4-dioxane; benzene at 120℃; for 0.05h; Microwave irradiation;
1.9 mg	With 2,3-dicyano-5,6-dichloro-p-benzoquinone In toluene for 2.5h; Heating;
80 %	With 2,3-dicyano-5,6-dichloro-p-benzoquinone In toluene at 120℃;

Reference： [1]Popło´ nski, Jarosław; Turlej, Eliza; Sordon, Sandra; Tronina, Tomasz; Bartma´ nska, Agnieszka; Wietrzyk, Joanna; Huszcza, Ewa [Molecules, 2018, vol. 23, # 4]
[2]Current Patent Assignee: AIGNER; COUILLARD DESPRES - US9527860, 2016, B2 Location in patent: Page/Page column 36
[3]Kirchinger, Michael; Kirchinger, Michael; Bieler, Lara; Tevini, Julia; Vogl, Michael; Haschke-Becher, Elisabeth; Felder, Thomas K.; Couillard-Després, Sebastien; Riepl, Herbert; Urmann, Corinna [Planta Medica, 2019, vol. 85, # 16, p. 1233 - 1241]
[4]Urmann, Corinna; Bieler, Lara; Priglinger, Eleni; Aigner, Ludwig; Couillard-Despres, Sebastien; Riepl, Herbert M. [Journal of Natural Products, 2021, vol. 84, # 10, p. 2675 - 2682]
[5]Stevens, Jan F.; Ivancic, Monika; Hsu, Victor L.; Deinzer, Max L. [Phytochemistry, 1997, vol. 44, # 8, p. 1575 - 1585]
[6]Cheng, Wanqing; Xu, Ting; Cui, Liping; Xue, Zihan; Liu, Jifeng; Yang, Ruige; Qin, Shangshang; Guo, Yong [Journal of Medicinal Chemistry, 2023, vol. 66, # 1, p. 962 - 975]

2
[ 6754-58-1 ]
[ 250603-94-2 ]

Yield	Reaction Conditions	Operation in experiment
87%	With aluminum (III) chloride In dichloromethane at 20℃; for 5h;	3.3.3. 1'',2''-Dihydroxanthohumol C (3) A mixture of 1 (354 mg, 1 mmol), anhydrous AlCl3 (532 mg, 4 mmol) and methylene chloride(100 mL) was stirred at room temperature for 5 h. The reaction mixture was filtered, the filtrate washedwith water (3 70 mL), dried overMgSO4, evaporated and purified by column chromatography (eluent:chloroform-methanol 9:1) to yield 1'',2''-dihydroxanthohumol C (3): yield 87%, orange amorphouspowder; UV (MeOH) max 370 nm; 1H-NMR (600MHz, acetone-d6) : 1.34 (6H, s, H-4'', H-5''), 1.81 (2H,t, J = 6.8 Hz, H-2''), 2.57 (2H, t, J = 6.8 Hz, H-1''), 3.95 (3H, s, C6'-OCH3), 5,93 (1H, s, H-5'), 6.92 (2H,m, J = 8.6 Hz, H-3, H-5), 7.60 (2H, m, J = 8.6 Hz, H-2, H-6), 7.76 (1H, d, J = 15.5 Hz, H-α), 7.91 (1H, d,J = 15.5 Hz, H-β) and 14.93 (s, C2'-OH); 13C-NMR (600 MHz, acetone-d6) δ: 16.77 (C-1''), 26.90 (C-4'',C-5''), 32.60 (C-2''), 56.22 (C6'-OCH3), 76.68 (C-3''), 92.59 (C-5'), 102.47 (C-3'), 105.97 (C-1'), 116.79 (C-3,C-5), 125.26 (C-α), 128.07 (C-1), 131.25 (C-2, C-6), 143.31 (C-β), 160.60 (C-4'), 161.72 (C-2'), 161.75 (C-6'),166.41 (C-4), 193.16 (C=O); HR ESI-MS m/z: 353.1391 [M - H]- (calcd for C21H22O5 - H, 353.1394).
77%	With polyphosphoric acid; air In N,N-dimethyl-formamide at 110℃; for 2h; regioselective reaction;	2. General Procedure for the Synthesis of carbonyl-containing dihydrobenzofurans/dihydrobenzopyrans 2 (2a-2k) General procedure: To a stirred solution of N,N-dimethylformamide (DMF, 0.3 mL) were added PPA (1 mmol) and carbonyl-containing ortho-allyl/prenylphenols 1 (0.2 mmol) in 5 mL pressure-resistant reaction bottle. The reaction mixture was stirred at 90-160 °C until all starting materials were consumed (2-10 h). The reaction mixture was quenched with water and extracted with ethyl acetate. The organic layer was washed with saturated sodium bicarbonate solution, dried over Na2SO4 and evaporated. The resulting crude compound was purified by silica gel column chromatography, affording the pure dihydrobenzofurans/dihydrobenzopyrans 2.
37.5%	In formic acid at 50℃; for 0.0833333h; Microwave irradiation; Cooling;	4 Synthesis of (E)-1-(5-hydroxy-7-methoxy-2,2-dimethylchroman-6-yl)-3-(4-hydroxyphenyl)prop-2-en-1-one (compound 1b; ENDF 3) A solution of xanthohumol (200 mg, 0.56 mmol) in formic acid (2 ml) was radiated in a 10 ml microwave vial with snap-on-cap at 50° C. with pressurized air cooling for 5 min. The resulting mixture was given to ice-water. The precipitate was filtrated, washed with cold water and was purified by silica gel chromatography (ethyl acetate/hexane: 1/3) to give 75 mg (37.5%) yellow solid, M=354 g/mol (C21H22O5). 1H-NMR (CDCl3): δ (ppm): 1.35 (s, 6H, 2×CH3), 1.79 (t, J=7.32 Hz, 2H, H-5″), 2.62 (t, J=6.12 Hz, 2H, H-4″), 3.86 (s, 3H2OCH3), 5.88 (s, 1H, H-5′), 6.86 (d, J=8.56 Hz, 2H, H-3 & H-5), 7.47 (d, J=7.36 Hz, 2H, H-2 & H-6), 7.85 (dd, J=15.9 Hz, 2H, H-α & H-β) 14.80 (s, 1H, -OH) 13C-NMR (CDCl3): 192.39 (CO), 165.14 (C-2′), 160.53 (C-4′), 160.49 (C-4), 157.49 (C-6′), 141.91 (C-β), 129.93 (C-2 & C-6), 128.01 (C-1), 124.97 (C-α), 115.60 (C-3 & C-5), 105.26 (C-1′), 101.75 (C-5′), 91.62 (C-3′), 75.90 (C-6″), 55.35 (OCH3), 31.83 (C-5″) 26.38 (C-7″&C-8″), 15.76 (C-4″)

37%	With formic acid at 50℃; for 0.0833333h; Microwave irradiation;
	Multi-step reaction with 2 steps 1.1: NaOH / H₂O / 2 h / 0 °C 2.1: CH₃AlCl₂ / CH₂Cl₂ / 1.5 h / 0 °C 2.2: 70 percent Chromat_. / NaOH / H₂O / 1.5 h / 0 °C
	Multi-step reaction with 2 steps 1.1: NaOH / H₂O / 2 h / 0 °C 2.1: sym-collidine; BBr₃ / CH₂Cl₂ / 3 h / -80 °C 2.2: 4 percent / NaOH / H₂O / 1.5 h / 0 °C

Reference： [1]Popło´ nski, Jarosław; Turlej, Eliza; Sordon, Sandra; Tronina, Tomasz; Bartma´ nska, Agnieszka; Wietrzyk, Joanna; Huszcza, Ewa [Molecules, 2018, vol. 23, # 4]
[2]Yang, Qian; Wang, Yu; Yang, Juan; Wu, Yi; Li, Liang-qun; Chen, Fa-ju; Wang, En-hua; Li, Li-lang; Yang, Yan; Yan, Yan-fang; Wang, Li; Ge, Li-juan; Yang, Li-shou; Yang, Xiao-sheng [Synthetic Communications, 2021, vol. 51, # 11, p. 1723 - 1730]
[3]Current Patent Assignee: AIGNER; COUILLARD DESPRES - US9527860, 2016, B2 Location in patent: Page/Page column 37
[4]Urmann, Corinna; Bieler, Lara; Priglinger, Eleni; Aigner, Ludwig; Couillard-Despres, Sebastien; Riepl, Herbert M. [Journal of Natural Products, 2021, vol. 84, # 10, p. 2675 - 2682]
[5]Wilhelm, Heike; Wessjohann, Ludger A. [Tetrahedron, 2006, vol. 62, # 29, p. 6961 - 6966]
[6]Wilhelm, Heike; Wessjohann, Ludger A. [Tetrahedron, 2006, vol. 62, # 29, p. 6961 - 6966]

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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
H251	Self-heating; may catch fire
H252	Self-heating in large quantities; may catch fire
H260	In contact with water releases flammable gases which may ignite spontaneously
H261	In contact with water releases flammable gas
H270	May cause or intensify fire; oxidizer
H271	May cause fire or explosion; strong oxidizer
H272	May intensify fire; oxidizer
H280	Contains gas under pressure; may explode if heated
H281	Contains refrigerated gas; may cause cryogenic burns or injury
H290	May be corrosive to metals
Health hazards
Code	Phrase
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
H313	May be harmful in contact with skin
H314	Causes severe skin burns and eye damage
H315	Causes skin irritation
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. 6754-58-1 ] {[proInfo.proName]}

Quality Control of [ 6754-58-1 ]

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[ 6754-58-1 ] Synthesis Path-Downstream 1~2

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