Home Cart Sign in  

[ CAS No. 6443-69-2 ] 1,2,3-Trimethoxy-5-methylbenzene

Cat. No.: A213966
Chemical Structure| 6443-69-2
Chemical Structure| 6443-69-2
Structure of 6443-69-2 * Storage: Sealed in dry,Room Temperature
Purity Size Price USA Stock *0-1 Day Global Stock *5-7 Days Quantity
97% 5g $5.00 Inquiry Inquiry
97% 10g $6.00 Inquiry Inquiry
97% 25g $14.00 Inquiry Inquiry
97% 100g $45.00 Inquiry Inquiry
97% 500g $95.00 Inquiry Inquiry

Search after Editing

* Storage: Sealed in dry,Room Temperature

* Shipping: Normal

Quality Control of [ 6443-69-2 ]

Related Doc. of [ 6443-69-2 ]

Alternatived Products of [ 6443-69-2 ]
Product Citations

Product Details of [ 6443-69-2 ]

CAS No. :6443-69-2 MDL No. :MFCD00008397
Formula : C10H14O3 Boiling Point : No data available
Linear Structure Formula :C6H2CH3(OCH3)3 InChI Key :KCIZTNZGSBSSRM-UHFFFAOYSA-N
M.W : 182.22 Pubchem ID :80922
Synonyms :

Calculated chemistry of [ 6443-69-2 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.4
Num. rotatable bonds : 3
Num. H-bond acceptors : 3.0
Num. H-bond donors : 0.0
Molar Refractivity : 50.88
TPSA : 27.69 Ų

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) : -6.12 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.56
Log Po/w (XLOGP3) : 1.82
Log Po/w (WLOGP) : 2.02
Log Po/w (MLOGP) : 1.49
Log Po/w (SILICOS-IT) : 2.31
Consensus Log Po/w : 2.04

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 : 1.0 mg/ml ; 0.0055 mol/l
Class : Soluble
Log S (Ali) : -2.02
Solubility : 1.73 mg/ml ; 0.00952 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.17
Solubility : 0.124 mg/ml ; 0.000681 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.48

Safety of [ 6443-69-2 ]

Signal Word:Warning Class:
Precautionary Statements:P210-P280-P370+P378-P403+P235-P501 UN#:
Hazard Statements:H227-H315 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 6443-69-2 ]

* 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 [ 6443-69-2 ]

[ 6443-69-2 ] Synthesis Path-Downstream   1~2

  • 2
  • [ 6443-69-2 ]
  • [ 6638-05-7 ]
YieldReaction ConditionsOperation in experiment
60% With zirconium(IV) chloride; methoxybenzene; In dichloromethane; at 60℃; for 24.0h;Sealed tube; The 91 mg (0.5mmol) 3, 4, 5-trimethoxy toluene, 233 mg zirconium chloride (ZrCl 4) (1mmol), 218 mu L anisole (2mmol) and 3mL1,2-dichloroethane by adding 10 ml in the reaction pipe, sealing, 60 °C reaction under the conditions of 24h. Reaction after the stop, the extraction with ethyl acetate, saturated salt water washing, drying by anhydrous sodium sulfate, filtered, the filtrate is distilled under reduced pressure, purification by the silica gel column column chromatography separation, product 4-methyl -2,6-dimethoxy- phenol approximately 51 mg, yield 60percent.
Recommend Products
Same Skeleton Products

Technical Information

Historical Records

Related Functional Groups of
[ 6443-69-2 ]

Aryls

Chemical Structure| 95041-90-0

[ 95041-90-0 ]

2-Methoxy-5-(3,4,5-trimethoxyphenethyl)phenol

Similarity: 0.95

Chemical Structure| 20736-25-8

[ 20736-25-8 ]

4-(3-Hydroxypropyl)-2,6-dimethoxyphenol

Similarity: 0.92

Chemical Structure| 35896-58-3

[ 35896-58-3 ]

1,2,3,4-Tetramethoxy-5-methylbenzene

Similarity: 0.92

Chemical Structure| 494-99-5

[ 494-99-5 ]

1,2-Dimethoxy-4-methylbenzene

Similarity: 0.89

Chemical Structure| 93-51-6

[ 93-51-6 ]

2-Methoxy-4-methylphenol

Similarity: 0.89

Ethers

Chemical Structure| 95041-90-0

[ 95041-90-0 ]

2-Methoxy-5-(3,4,5-trimethoxyphenethyl)phenol

Similarity: 0.95

Chemical Structure| 20736-25-8

[ 20736-25-8 ]

4-(3-Hydroxypropyl)-2,6-dimethoxyphenol

Similarity: 0.92

Chemical Structure| 35896-58-3

[ 35896-58-3 ]

1,2,3,4-Tetramethoxy-5-methylbenzene

Similarity: 0.92

Chemical Structure| 494-99-5

[ 494-99-5 ]

1,2-Dimethoxy-4-methylbenzene

Similarity: 0.89

Chemical Structure| 93-51-6

[ 93-51-6 ]

2-Methoxy-4-methylphenol

Similarity: 0.89

; ;