[ CAS No. 2719-05-3 ] {[proInfo.proName]}

Name: 2719-05-3|N,N'-(Methylenebis(4,1-phenylene))diacetamide|98%
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SKU: A314283
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Quality Control of [ 2719-05-3 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 2719-05-3 ]

SDS Specification

Alternatived Products of [ 2719-05-3 ]

Product Details of [ 2719-05-3 ]

CAS No. :	2719-05-3	MDL No. :	MFCD00027653
Formula :	C₁₇H₁₈N₂O₂	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	OEXMNSOPAKOPEF-UHFFFAOYSA-N
M.W :	282.34	Pubchem ID :	94990
Synonyms :	NSC 12407;BRD-K4477;Functional Hits 1;Methylenebis-4,4'-acetanilide	Chemical Name :	N,N'-(Methylenebis(4,1-phenylene))diacetamide

Calculated chemistry of [ 2719-05-3 ]

Physicochemical Properties

Num. heavy atoms :	21
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.18
Num. rotatable bonds :	6
Num. H-bond acceptors :	2.0
Num. H-bond donors :	2.0
Molar Refractivity :	84.52
TPSA :	58.2 Å²

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.25 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.31
Log Po/w (XLOGP3) :	2.5
Log Po/w (WLOGP) :	2.81
Log Po/w (MLOGP) :	2.62
Log Po/w (SILICOS-IT) :	3.1
Consensus Log Po/w :	2.67

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.19
Solubility :	0.181 mg/ml ; 0.000642 mol/l
Class :	Soluble
Log S (Ali) :	-3.37
Solubility :	0.121 mg/ml ; 0.000429 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-6.09
Solubility :	0.000229 mg/ml ; 0.000000811 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	1.64

Safety of [ 2719-05-3 ]

Signal Word:	Danger	Class:	9
Precautionary Statements:	P201-P264-P280-P301+P330+P331-P312	UN#:	3077
Hazard Statements:	H302-H361-H372-H410	Packing Group:	Ⅲ
GHS Pictogram:

Application In Synthesis of [ 2719-05-3 ]

* 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 [ 2719-05-3 ]
Downstream synthetic route of [ 2719-05-3 ]

[ 2719-05-3 ] Synthesis Path-Upstream 1~11

1
[ 108-24-7 ]
[ 101-77-9 ]
[ 2719-05-3 ]

Yield	Reaction Conditions	Operation in experiment
84%	With pyridine; dmap In dichloromethane at 25℃; for 12 h; Inert atmosphere	To a solution of 2a (50 mg, 0.25 mmol), pyridine (47 mg, 0.60 mmol), and 4-(dimethylamino)pyridine (1 mg) in CH₂Cl₂ (2.5 mL) was added acetic anhydride (56 mg, 0.55 mmol) at 0 °C, and the mixture was stirred at 25 °C for 12 h. The reaction mixture was poured into water (10 mL) and extracted with AcOEt (50 mL .x. 2). The organic layer was dried over Na₂SO₄, filtered, and concentrated under reduced pressure. To the residue was added Et₂O (10 mL), and the resulting precipitates were collected by filtration to give 2b (59 mg, 0.21 mmol, 84percent) as a colorless solid. Mp: 224-225 °C (dec). ¹H NMR (DMSO-d6): δ 2.02 (s, 6H), 3.80 (s, 2H), 7.11 (d, J = 8.2 Hz, 4H), 7.48 (d, J = 8.2 Hz, 4H), 9.88 (br, 2H). ¹³C NMR (DMSO-d6): δ 24.2, 40.2, 119.3, 129.0, 136.3, 137.5, 168.3. IR (ATR): 1650 cm^-1. MS (EI): m/z 282 (M+). Anal. Calcd for C₁₇H₁₈N₂O₂: C, 72.32; H, 6.43; N, 9.92. Found: C, 72.21; H, 6.42; N, 9.91.

Reference： [1] Bioorganic and Medicinal Chemistry Letters, 2011, vol. 21, # 5, p. 1502 - 1507
[2] Justus Liebigs Annalen der Chemie, 1894, vol. 283, p. 161
[3] Chemische Berichte, 1892, vol. 25, p. 304
[4] Justus Liebigs Annalen der Chemie, 1894, vol. 283, p. 161

2
[ 4522-92-3 ]
[ 2719-05-3 ]

Reference： [1] European Journal of Organic Chemistry, 2009, # 25, p. 4346 - 4351

3
[ 101-77-9 ]
[ 75-36-5 ]
[ 2719-05-3 ]

Reference： [1] Journal of Materials Chemistry A, 2015, vol. 3, # 6, p. 2589 - 2600

4
[ 108-24-7 ]
[ 101-77-9 ]
[ 24367-94-0 ]
[ 2719-05-3 ]

Reference： [1] Journal of the American Chemical Society, 1946, vol. 68, p. 2600
[2] Journal of the American Chemical Society, 1941, vol. 3, p. 1502,1503

5
[ 1888-33-1 ]
[ 101-77-9 ]
[ 2719-05-3 ]

Reference： [1] Indian Journal of Chemistry, Section B: Organic Chemistry Including Medicinal Chemistry, 1995, vol. 34, # 12, p. 1102 - 1104

6
[ 101-77-9 ]
[ 75-05-8 ]
[ 2719-05-3 ]

Reference： [1] RSC Advances, 2016, vol. 6, # 47, p. 40890 - 40894

7
[ 108-24-7 ]
[ 101-77-9 ]
[ 64-19-7 ]
[ 2719-05-3 ]

Reference： [1] Helvetica Chimica Acta, 1929, vol. 12, p. 868
[2] Journal of the American Chemical Society, 1925, vol. 47, p. 2615

8
[ 142-04-1 ]
[ 2719-05-3 ]

Reference： [1] Helvetica Chimica Acta, 1929, vol. 12, p. 868

9
[ 50-00-0 ]
[ 103-84-4 ]
[ 2719-05-3 ]

Reference： [1] Journal of the Chemical Society, 1952, p. 1886,1892

10
[ 101-77-9 ]
[ 64-19-7 ]
[ 2719-05-3 ]

Reference： [1] Justus Liebigs Annalen der Chemie, 1894, vol. 283, p. 161
[2] Chemische Berichte, 1892, vol. 25, p. 304
[3] Chemische Berichte, 1892, vol. 25, p. 304

11
[ 14168-44-6 ]
[ 7664-93-9 ]
[ 103-84-4 ]
[ 2719-05-3 ]
[ 857569-95-0 ]

Reference： [1] Journal of the Chemical Society, 1952, p. 1886,1892

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P302 + P334	IF ON SKIN: Immerse in cool water/wrap in wet bandages.
P302 + P350	IF ON SKIN: Gently wash with plenty of soap and water.
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P304 + P312	IF INHALED: Call a POISON CENTER or doctor/physician if you feel unwell.
P304 + P340	IF INHALED: Remove victim to fresh air and Keep at rest in a position comfortable for breathing.
P304 + P341	IF INHALED: If breathing is difficult, remove victim to fresh air and keep at rest in a position comfortable for breathing.
P305 + P351 + P338	IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing.
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P332 + P313	IF SKIN irritation occurs: Get medical advice/attention.
P333 + P313	IF SKIN irritation or rash occurs: Get medical advice/attention.
P335 + P334	Brush off loose particles from skin. Immerse in cool water/wrap in wet bandages.
P337 + P313	IF eye irritation persists: Get medical advice/attention.
P342 + P311	IF experiencing respiratory symptoms: call a POISON CENTER or doctor/physician.
P370 + P376	In case of fire: Stop leak if safe to Do so.
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H316	Causes mild skin irritation
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H401	Toxic to aquatic life
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H411	Toxic to aquatic life with long-lasting effects
H412	Harmful to aquatic life with long-lasting effects
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H420	Harms public health and the environment by destroying ozone in the upper atmosphere

[ CAS No. 2719-05-3 ] {[proInfo.proName]}

Quality Control of [ 2719-05-3 ]

Related Doc. of [ 2719-05-3 ]

Product Details of [ 2719-05-3 ]

Calculated chemistry of [ 2719-05-3 ]

Physicochemical Properties

Pharmacokinetics

Lipophilicity

Druglikeness

Water Solubility

Medicinal Chemistry

Safety of [ 2719-05-3 ]

Application In Synthesis of [ 2719-05-3 ]

[ 2719-05-3 ] Synthesis Path-Upstream 1~11

[ 2719-05-3 ] Synthesis Path-Downstream 1~27

Precautionary Statements-General

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