[ CAS No. 611-64-3 ] {[proInfo.proName]}

Name: 611-64-3|9-Methylacridine|98%
Brand: Ambeed
SKU: A194914
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COA NMR CNMR HPLC LC-MS

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SDS Specification

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Product Details of [ 611-64-3 ]

CAS No. :	611-64-3	MDL No. :	MFCD00143523
Formula :	C₁₄H₁₁N	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	FLDRLXJNISEWNZ-UHFFFAOYSA-N
M.W :	193.24	Pubchem ID :	11913
Synonyms :

Calculated chemistry of [ 611-64-3 ]

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	14
Fraction Csp3 :	0.07
Num. rotatable bonds :	0
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	64.22
TPSA :	12.89 Å²

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-4.72 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.45
Log Po/w (XLOGP3) :	3.89
Log Po/w (WLOGP) :	3.7
Log Po/w (MLOGP) :	3.33
Log Po/w (SILICOS-IT) :	4.0
Consensus Log Po/w :	3.47

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-4.18
Solubility :	0.0128 mg/ml ; 0.0000661 mol/l
Class :	Moderately soluble
Log S (Ali) :	-3.86
Solubility :	0.0268 mg/ml ; 0.000139 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-5.77
Solubility :	0.000331 mg/ml ; 0.00000171 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	1.05

Safety of [ 611-64-3 ]

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 [ 611-64-3 ]

* 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 [ 611-64-3 ]
Downstream synthetic route of [ 611-64-3 ]

[ 611-64-3 ] Synthesis Path-Upstream 1~8

1
[ 917-64-6 ]
[ 611-64-3 ]
[ 6267-02-3 ]

Reference： [1] Journal of the American Chemical Society, 1936, vol. 58, p. 1278,1281

2
[ 578-95-0 ]
[ 611-64-3 ]
[ 6267-02-3 ]

Reference： [1] Journal of the American Chemical Society, 1936, vol. 58, p. 1278,1281

3
[ 917-64-6 ]
[ 142-96-1 ]
[ 578-95-0 ]
[ 611-64-3 ]
[ 6267-02-3 ]

Reference： [1] Journal of the American Chemical Society, 1936, vol. 58, p. 1278,1281

4
[ 256-96-2 ]
[ 611-64-3 ]
[ 494-19-9 ]

Reference： [1] Tetrahedron, 2002, vol. 58, # 22, p. 4411 - 4415

5
[ 256-96-2 ]
[ 64-19-7 ]
[ 611-64-3 ]
[ 13080-75-6 ]
[ 4217-52-1 ]
[ 494-19-9 ]

Reference： [1] Tetrahedron, 2002, vol. 58, # 22, p. 4411 - 4415

6
[ 78943-58-5 ]
[ 611-64-3 ]
[ 256-96-2 ]
[ 208-71-9 ]
[ 103-29-7 ]

Reference： [1] Journal of Organic Chemistry, 2008, vol. 73, # 17, p. 6642 - 6646

7
[ 74074-19-4 ]
[ 611-64-3 ]
[ 256-96-2 ]
[ 208-71-9 ]

Reference： [1] Journal of Organic Chemistry, 2008, vol. 73, # 17, p. 6642 - 6646

8
[ 494-19-9 ]
[ 260-94-6 ]
[ 611-64-3 ]
[ 256-96-2 ]

Reference： [1] Chemical & Pharmaceutical Bulletin, 1982, vol. 30, # 1, p. 24 - 27
[2] Chemical & Pharmaceutical Bulletin, 1982, vol. 30, # 1, p. 24 - 27

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Yield	Reaction Conditions	Operation in experiment
66%	With zinc(II) chloride at 130℃; for 3h;	General procedure for the synthesis of 9-[(E)-2-(nitrophenyl)ethenyl]acridine 6a, b General procedure: A mixture of 9-methylacridine (5) (1.0 g, 5.17 mmol),appropriate aldehyde (0.782 g, 5.17 mmol), and zincchloride (0.776 g, 5.70 mmol) was heated at 130 °C for 3 h.The reaction mixture was cooled to room temperature andwas partitioned between aqueous sodium hydroxide andchloroform. The organic phase was washed with water andbrine, dried over magnesium sulfate, filtered, and concentratedin vacuo. The residue was purified by silica gelcolumn chromatography (4:1 hexane-acetone) to producecompound 6 (Tsukamoto et al. 2009). 9-[(E)-2-(4-nitrophenyl)ethenyl]acridine (6a) Yield 1.12mg, 66%. Bright yellow solid. Mp 286-287 °C. [Found: C77.17; H 4.25; N 8.34; C21H14N2O2 (326.354) requires C77.29; H 4.32; N 8.58%]; 1H (600 MHz, DMSO-d6): 8.49(1H, d, J 16.2, H-2), 8.41 (2H, d, J 9.0, H-1′,8′), 8.34 (2H,d, J 8.7, H-3″,5″), 8.20 (2H, d, J 8.5, H-4′,5′), 8.16 (2H, d, J8.7, H-2″,6″), 7.89 (2H, ddd, J 8.8, 6.5, 1.4, H-3′,6′), 7.66(2H, ddd, J 8.9, 6.5, 1.3, H-2′,7′), 7.32 (1H, d, J 16.6, H-1);13C (150MHz, DMSO-d6): 148.2 (C-4′a,10′a), 147.0 (C-4″), 142.9 (C-1″), 141.9 (C-9′), 137.3 (C-1), 130.3 (C-3′,6′),129.6 (C-4′,5′), 128.3 (C-2″,6″), 127.2 (C-2), 126.2 (C-2′,7′), 125.9 (C-1′,8′), 124.0 (C-3″,5″), 123.6 (C-8′a,9′a);15N (61 MHz, DMSO-d6): -74.4 (N-10′), -9.8 (NO2) ppm.
31%	With acetic anhydride In acetic acid for 5h; Heating;
	With zinc(II) chloride

Yield	Reaction Conditions	Operation in experiment
55%	With acetic anhydride In acetic acid for 5h; Heating;
	With zinc(II) chloride

Yield	Reaction Conditions	Operation in experiment
25%	With acetic anhydride In acetic acid for 5h; Heating;
	With zinc(II) chloride at 140 - 145℃;

Yield	Reaction Conditions	Operation in experiment
23%	With acetic anhydride In acetic acid for 5h; Heating;
	at 135℃;
	With zinc(II) chloride

[ CAS No. 611-64-3 ] {[proInfo.proName]}

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