Magnolol

Iupac Name：2-(2-hydroxy-5-prop-2-enylphenyl)-4-prop-2-enylphenol

Molecular Weight：266.33432

Modify Date.: 2022-10-28 09:16

Introduction: Magnolol is an organic compound belonging to lignan. It is a kind of bioactive compounds identified from the bark of the Magnolia officinalis or M. grandiflora. It has been supplemented to Asian traditional medicine for the treatment of anxiety, sleep disorders, and allergic disease. It can act on the GABA receptor in vitro as a strong allosteric modulator. It also has antifungal effect, anti-periodontal activity as well as many osteoblast-stimulating and osteoclast-inhibiting activities. It has also found that magnolol can also activate the cannabinoid (CB) receptors. View more+

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1. Names and Identifiers

1.1 Name: Magnolol
1.2 Synonyms: [1,1'-Biphenyl]-2,2'-diol, 5,5'-di-2-propen-1-yl- [1,1'-Biphenyl]-2,2'-diol, 5,5'-di-2-propenyl- 1U2R DQ CR BQ E2U1 2-(2-hydroxy-5-prop-2-enylphenyl)-4-prop-2-enylphenol 2,2'-Bichavicol 2,2'-Dihydroxy-5,5'-diallylbiphenyl 5,5″-Diallyl-2,2″-biphenyldiol 5,5'-Di(2-propèn-1-yl)-2,2'-biphényldiol 5',5-di-2-propenyl-(1,1'-Biphenyl)-2,2'-diol 5,5'-Di-2-propenyl-[1,1'-biphenyl]-2,2'-diol 5,5'-Diallyl-[1,1'-biphenyl]-2,2'-diol 5,5'-DIALLYL-2,2'-BIPHENYLDIOL 5,5'-DIALLYL-2,2'-DIHYDROXYBIPHENYL 5,5'-DIALLYL-BIPHENYL-2,2'-DIOL 5,5'-Diallylbiphenyl-2,2'-diol DEHYDRODICHAVICOL Honokiol std. HONOKIOL(P) Maglol Magnolia officinalis Rehd.et Wils MAGNOLIABARKEXTRACT MAGNOLOL(SH) MFCD00016658

1.3 CAS No.: 528-43-8

1.4 CID: 72300

1.5 EINECS(EC#): 610-903-7

1.6 Molecular Formula: C18H18O2 (isomer)

1.7 Inchi: InChI=1S/C18H18O2/c1-3-5-13-7-9-17(19)15(11-13)16-12-14(6-4-2)8-10-18(16)20/h3-4,7-12,19-20H,1-2,5-6H2

1.8 InChkey: VVOAZFWZEDHOOU-UHFFFAOYSA-N

1.9 Canonical Smiles: C=CCC1=CC(=C(C=C1)O)C2=C(C=CC(=C2)CC=C)O

1.10 Isomers Smiles: C=CCC1=CC(=C(C=C1)O)C2=C(C=CC(=C2)CC=C)O

2. Properties

2.1 Density: 1.107

2.1 Melting point: 99 - 101

2.1 Boiling point: 401 °C at 760 mmHg

2.1 Refractive index: 1.601

2.1 Flash Point: 401 °C at 760 mmHg

2.1 Precise Quality: 266.13100

2.1 PSA: 40.46000

2.1 logP: 4.22180

2.1 Solubility: ethanol: soluble1mg/mL

2.2 Λmax: 292nm(EtOH)(lit.)

2.3 Appearance: A bioactive compound found in the bark of the Houpu magnolia.

2.4 Chemical Properties: White or off-white powder

2.5 Color/Form: Powder

2.6 Decomposition: When heated to decomposition it emits acrid smoke and irritating vapors.

2.7 pKa: 9.49±0.43(Predicted)

2.8 Water Solubility: Insoluble

2.9 Spectral Properties: UV max: 293 nm (log epsilon 3.90)

2.10 StorageTemp: Sealed in dry,2-8°C

3. Use and Manufacturing

3.1 Usage: May have antifungal properties.

4. Safety and Handling

4.1 Symbol: GHS05;GHS07;GHS09;

4.1 Hazard Codes: N

4.1 Signal Word: DANGER

4.1 Risk Statements: R37/38;R41;R51/53

4.1 Safety Statements: S26;S39;S61

4.1 Octanol/Water Partition Coefficient: log Kow = 5.58 (est)

4.2 Hazard Declaration: H315; H318; H335; H411

4.2 DisposalMethods: SRP: At the time of review, criteria for land treatment or burial (sanitary landfill) disposal practices are subject to significant revision. Prior to implementing land disposal of waste residue (including waste sludge), consult with environmental regulatory agencies for guidance on acceptable disposal practices.

4.3 RIDADR: UN 3077

4.3 Safety Profile: Moderately toxic by ingestion.When heated to decomposition it emits acrid smoke andirritating vapors. MagnololSupplier

4.4 Caution Statement: P261-P273-P280-P305 + P351 + P338

4.4 WGK Germany: 3

4.4 RTECS: DV5105500

4.4 Safety: Moderately toxic by ingestion. When heated to decomposition it emits acrid smoke and irritating vapors.
Hazard Codes:?N
Risk Statements: 37/38-41-51/53
R37/38:Irritating to respiratory system and skin.?
R41:Risk of serious damage to the eyes.?
R51/53:Toxic to aquatic organisms, may cause long-term adverse effects in the aquatic environment.
Safety Statements: 26-39-61
S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.?
S39:Wear eye / face protection.?
S61:Avoid release to the environment. Refer to special instructions / safety data sheets.
RIDADR: UN 3077
RTECS: DV5105500

4.5 Specification: ? 5,5'-Diallyl-2,2'-biphenyldiol , with CAS number of 528-43-8, can be called 2,2'-Bichavicol(6CI) ; [1,1'-Biphenyl]-2,2'-diol,5,5'-di-2-propenyl- (9CI) ; 2,2'-Biphenyldiol, 5,5'-diallyl- (8CI) .?5,5'-Diallyl-2,2'-biphenyldiol (CAS NO.528-43-8) can be used in Pharmacological.

4.6 Toxicity

???

orl-mus LD50:2200?mg/kg

???

BRXXAA ?? British Patent Document. (U.S. Patent Office, Science Library, 2021 Jefferson Davis Highway, Arlington, VA 22202) #5135746 .

5. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Skin irritation, Category 2

Serious eye damage, Category 1

Specific target organ toxicity \u2013 single exposure, Category 3

Hazardous to the aquatic environment, long-term (Chronic) - Category Chronic 2

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word	Danger
Hazard statement(s)	H315 Causes skin irritation H318 Causes serious eye damage H335 May cause respiratory irritation H411 Toxic to aquatic life with long lasting effects
Precautionary statement(s)
Prevention	P264 Wash ... thoroughly after handling. P280 Wear protective gloves/protective clothing/eye protection/face protection. P261 Avoid breathing dust/fume/gas/mist/vapours/spray. P271 Use only outdoors or in a well-ventilated area. P273 Avoid release to the environment.
Response	P302+P352 IF ON SKIN: Wash with plenty of water/... P321 Specific treatment (see ... on this label). P332+P313 If skin irritation occurs: Get medical advice/attention. P362+P364 Take off contaminated clothing and wash it before reuse. P305+P351+P338 IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing. P310 Immediately call a POISON CENTER/doctor/\u2026 P304+P340 IF INHALED: Remove person to fresh air and keep comfortable for breathing. P312 Call a POISON CENTER/doctor/\u2026if you feel unwell. P391 Collect spillage.
Storage	P403+P233 Store in a well-ventilated place. Keep container tightly closed. P405 Store locked up.
Disposal	P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

View all

6. NMR Spectrum

Predict 1H proton NMR

7. Synthesis Route

528-43-8Total: 9 Synthesis Route

501-92-8 30 Suppliers

528-43-8 267 Suppliers

Literatures:
Tetrahedron Asymmetry, , vol. 9, # 8 p. 1377 - 1380
Yield: ~76%

106-41-2 191 Suppliers

528-43-8 267 Suppliers

Literatures:
Tetrahedron Asymmetry, , vol. 9, # 8 p. 1377 - 1380
Yield: null

4877-93-4 11 Suppliers

528-43-8 267 Suppliers

Literatures:
WO2013/95361 A1, ;
Yield: null

View all

8. Precursor and Product

precursor:

501-92-8

100542-54-9

106-44-5

25458-45-1

106-41-2

4877-93-4

4572-26-3

68592-16-5

917-64-6

102141-20-8

67-56-1

product :

68592-16-5

1806-29-7

87979-85-9

9. Other Information

9.0 Description: Magnolol is a bioactive compound isolated from the bark of M. officinalis that has been used in Asian traditional medicine for the treatment of anxiety, sleep disorders, and allergic diseases. Magnolol can activate cannabinoid (CB) receptors, behaving as a partial agonist with selectivity for the peripheral CB₂ subtype (EC₅₀ = 3.28 μM; K_i = 1.44 μM) versus central CB₁ (EC₅₀ = 18.3 μM; K_i = 3.15 μM).

9.1 Safety Profile: Moderately toxic by ingestion.When heated to decomposition it emits acrid smoke andirritating vapors.

9.2 Merck: 14,5697

9.3 Description: Magnolol is an organic compound belonging to lignan. It is a kind of bioactive compounds identified from the bark of the Magnolia officinalis or M. grandiflora. It has been supplemented to Asian traditional medicine for the treatment of anxiety, sleep disorders, and allergic disease. It can act on the GABA receptor in vitro as a strong allosteric modulator. It also has antifungal effect, anti- periodontal activity as well as many osteoblast-stimulating and osteoclast-inhibiting activities. It has also found that magnolol can also activate the cannabinoid (CB) receptors.

9.4 References: https://en.wikipedia.org/wiki/Magnolol
https://www.caymanchem.com/product/14233

9.5 Chemical Properties: White or off-white powder

9.6 Hazard: Moderately toxic by ingestion.

10. Computational chemical data

Molecular Weight: 266.33432g/mol
Molecular Formula: C₁₈H₁₈O₂
Compound Is Canonicalized: True
XLogP3-AA: 5
Exact Mass: 266.130679813
Monoisotopic Mass: 266.130679813
Complexity: 293
Rotatable Bond Count: 5
Hydrogen Bond Donor Count: 2
Hydrogen Bond Acceptor Count: 2
Topological Polar Surface Area: 40.5
Heavy Atom Count: 20
Defined Atom Stereocenter Count: 0
Undefined Atom Stereocenter Count: 0
Defined Bond Stereocenter Count: 0
Undefined Bond Stereocenter Count: 0
Isotope Atom Count: 0
Covalently-Bonded Unit Count: 1
CACTVS Substructure Key Fingerprint: AAADceB4MAAAAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABQAAAGgAACAAADASAmAAwBoAAAgCAAiBCAAACAAAgIAAIiAAGCIgIJiKCERKAcAAkwBEImAfAwPAOoAACAAAIAABAAAQAABAAAAAAAAAAAA==

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