[ CAS No. 1011-27-4 ] {[proInfo.proName]}

Name: 1011-27-4|3,5-Dimethoxy-4-methylbenzaldehyde|95%
Brand: Ambeed
SKU: A857773
Price: 102.0 USD
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3d Animation Molecule Structure of 1011-27-4

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Quality Control of [ 1011-27-4 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 1011-27-4 ]

SDS Specification

Alternatived Products of [ 1011-27-4 ]

Product Details of [ 1011-27-4 ]

CAS No. :	1011-27-4	MDL No. :	MFCD12025247
Formula :	C₁₀H₁₂O₃	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	MVYZXQMGSYROEH-UHFFFAOYSA-N
M.W :	180.20	Pubchem ID :	11095218
Synonyms :

Calculated chemistry of [ 1011-27-4 ]

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.3
Num. rotatable bonds :	3
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	49.78
TPSA :	35.53 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) :	-6.2 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.12
Log Po/w (XLOGP3) :	1.69
Log Po/w (WLOGP) :	1.82
Log Po/w (MLOGP) :	1.13
Log Po/w (SILICOS-IT) :	2.47
Consensus Log Po/w :	1.85

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.17
Solubility :	1.23 mg/ml ; 0.00683 mol/l
Class :	Soluble
Log S (Ali) :	-2.05
Solubility :	1.6 mg/ml ; 0.00889 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.99
Solubility :	0.186 mg/ml ; 0.00103 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.42

Safety of [ 1011-27-4 ]

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 [ 1011-27-4 ]

* 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 [ 1011-27-4 ]

[ 1011-27-4 ] Synthesis Path-Downstream 1~88

1
[ 141-82-2 ]
[ 1011-27-4 ]
[ 77942-07-5 ]

Reference： [1]Journal of the Chemical Society. Perkin transactions I,1981,p. 471 - 479

2
[ 78025-94-2 ]
[ 1011-27-4 ]

Reference： [1]Journal of Medicinal Chemistry,1981,vol. 24,p. 933 - 941

3
[ 126421-39-4 ]
[ 137898-19-2 ]
[ 1011-27-4 ]
4-formyl-2,2',6,6'-tetramethoxy-4'-methylbiphenyl [ No CAS ]

Reference： [1]Journal of Organic Chemistry,1993,vol. 58,p. 1963 - 1966

4
[ 1011-27-4 ]
[ 1075-76-9 ]
α-(3,5-dimethoxy-4-methylbenzyl)-β-anilinoacrylonitrile [ No CAS ]

Reference： [1]Journal of Medicinal Chemistry,1981,vol. 24,p. 933 - 941

5
[ 1011-27-4 ]
[ 105-53-3 ]
[ 77941-86-7 ]

Reference： [1]Journal of the Chemical Society. Perkin transactions I,1981,p. 471 - 479

6
[ 7311-34-4 ]
[ 74-88-4 ]
[ 1011-27-4 ]

Yield	Reaction Conditions	Operation in experiment
95%		The procedure was adapted from the method of Comins et al ' N-methylpiperazine (670 mu, 6.6 mmol, 1.1 equiv) was dissolved in 20 mL THF and cooled to -20 °C. -Butyllithium (2.4 M, 2.65 mL, 6.3 mmol, 1.05 equiv) was added in a dropwise fashion, resulting in an orange solution. The solution was stirred at this temperature 15 min before a solution of 3,5- dimethoxybenzaldehyde (SI, 1.00 g, 6.0 mmol, 1 equiv) in 3 mL THF was added in a dropwise fashion, causing a color change to yellow. The solution was stirred at this temperature 30 min before a second portion of ft-butyllithium (2.4 M, 7.5 mL, 18.1 mmol, 3 equiv) was added in a dropwise fashion. At this the flask was stored in a -20 °C freezer for 24 h. The flask was re-submerged in a -20 °C bath, and freshly distilled methyl iodide (2.25 mL, 36.1 mmol, 6 equiv) was added in a dropwise fashion, resulting in a mild exotherm. The solution was stirred 30 min at -20 °C and was removed from its bath, warming to room temperature. After 30 min the reaction was quenched by the addition of 20 mL 0.5 M HC1, and the solution was stirred 30 min without a cap. The layers were separated and the aqueous phase was saturated with sodium chloride. The aqueous phase was extracted with Et^O, dried over MgS04 and concentrated. The product was purified by column chromatography (10percent EtO Ac/hex). Colorless solid, 1.03 g, 5.72 mmol, 95percent yield. NMR spectra were identical to the previously reported compound.2 NMR (400 MHz, CDCl3) delta 9.88 (s, 1H), 7.03 (s, 2H), 3.87 (s, 6H), 2.14 (s, 3H); 13C NMR (101 MHz, CDCl3) delta 192.0, 158.7, 135.1, 122.5, 104.7, 55.9, 9.0.

Reference： [1]Patent: WO2019/18539,2019,A1 .Location in patent: Page/Page column 64; 65; 66
[2]Journal of Organic Chemistry,1984,vol. 49,p. 1078 - 1083

7
[ 1011-27-4 ]
[ 301530-15-4 ]

Reference： [1]Journal of the American Chemical Society,2004,vol. 126,p. 4310 - 4317

8
[ 1011-27-4 ]
[ 301530-16-5 ]

Reference： [1]Journal of the American Chemical Society,2004,vol. 126,p. 4310 - 4317

9
[ 1011-27-4 ]
5-[(S)-1-Amino-2-(2-methoxy-ethoxymethoxy)-ethyl]-3-methoxy-2-methyl-phenol [ No CAS ]

Reference： [1]Journal of the American Chemical Society,2004,vol. 126,p. 4310 - 4317

10
[ 1011-27-4 ]
[ 685869-29-8 ]

Reference： [1]Journal of the American Chemical Society,2004,vol. 126,p. 4310 - 4317

11
[ 1011-27-4 ]
(1R)-N-benzyloxycarbonyl-1-(3-(benzyloxy)-5-methoxy-4-methylphenyl)-2-((2-methoxyethoxy)methoxy)ethylamine [ No CAS ]

Reference： [1]Journal of the American Chemical Society,2004,vol. 126,p. 4310 - 4317

12
[ 1011-27-4 ]
[ 685869-28-7 ]

Reference： [1]Journal of the American Chemical Society,2004,vol. 126,p. 4310 - 4317

13
[ 1011-27-4 ]
[ 685869-31-2 ]

Reference： [1]Journal of the American Chemical Society,2004,vol. 126,p. 4310 - 4317

14
[ 1011-27-4 ]
[ 685869-32-3 ]

Reference： [1]Journal of the American Chemical Society,2004,vol. 126,p. 4310 - 4317

15
[ 1011-27-4 ]
[ 685869-30-1 ]

Reference： [1]Journal of the American Chemical Society,2004,vol. 126,p. 4310 - 4317

16
[ 1011-27-4 ]
[ 1027587-99-0 ]

Reference： [1]Journal of Medicinal Chemistry,2001,vol. 44,p. 2204 - 2218

17
[ 1011-27-4 ]
[ 212501-55-8 ]

Reference： [1]Journal of Medicinal Chemistry,2001,vol. 44,p. 2204 - 2218

18
[ 1011-27-4 ]
[ 212501-60-5 ]

Reference： [1]Journal of Medicinal Chemistry,2001,vol. 44,p. 2204 - 2218

19
[ 1011-27-4 ]
[ 212501-68-3 ]

Reference： [1]Journal of Medicinal Chemistry,2001,vol. 44,p. 2204 - 2218

20
[ 1011-27-4 ]
2-[5-benzyloxy-2-(3,5-dimethoxy-4-methyl-benzoyl)-benzoyloxy]-malonic acid di-tert-butyl ester [ No CAS ]

Reference： [1]Journal of Medicinal Chemistry,2001,vol. 44,p. 2204 - 2218

21
[ 1011-27-4 ]
[ 212499-73-5 ]

Reference： [1]Journal of Medicinal Chemistry,2001,vol. 44,p. 2204 - 2218

22
[ 1011-27-4 ]
[ 212499-67-7 ]

Reference： [1]Journal of Medicinal Chemistry,2001,vol. 44,p. 2204 - 2218

23
[ 1011-27-4 ]
7-benzyloxy-2-(4-tert-butoxycarbonylamino-phenyl)-4-(3,5-dimethoxy-4-methyl-phenyl)-1-oxo-1,2-dihydro-isoquinoline-3-carboxylic acid [ No CAS ]

Reference： [1]Journal of Medicinal Chemistry,2001,vol. 44,p. 2204 - 2218

24
[ 1011-27-4 ]
2-(4-tert-butoxycarbonylamino-phenyl)-4-(3,5-dimethoxy-4-methyl-phenyl)-1-oxo-7-(pyridin-2-ylmethoxy)-1,2-dihydro-isoquinoline-3-carboxylic acid methyl ester [ No CAS ]

Reference： [1]Journal of Medicinal Chemistry,2001,vol. 44,p. 2204 - 2218

25
[ 1011-27-4 ]
2-(4-amino-phenyl)-4-(3,5-dimethoxy-4-methyl-phenyl)-1-oxo-7-(pyridin-2-ylmethoxy)-1,2-dihydro-isoquinoline-3-carboxylic acid methyl ester; compound with GENERIC INORGANIC NEUTRAL COMPONENT [ No CAS ]

Reference： [1]Journal of Medicinal Chemistry,2001,vol. 44,p. 2204 - 2218

26
[ 1011-27-4 ]
[ 56226-07-4 ]