[ CAS No. 60710-80-7 ] 3-Amino-4-methylbenzonitrile

Cat. No.: A233024

2D 3D

Structure of 60710-80-7 * Storage: Keep in dark place,Inert atmosphere,Room temperature

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* Storage: Keep in dark place,Inert atmosphere,Room temperature

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Quality Control of [ 60710-80-7 ]

COA NMR CNMR HPLC LC-MS

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Specification

Alternatived Products of [ 60710-80-7 ]

Product Details of [ 60710-80-7 ]

CAS No. :	60710-80-7	MDL No. :	MFCD04039781
Formula :	C₈H₈N₂	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	IEWMNQUBZPVSSV-UHFFFAOYSA-N
M.W :	132.16	Pubchem ID :	7016428
Synonyms :

Calculated chemistry of [ 60710-80-7 ] Expand+

Safety of [ 60710-80-7 ]

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338-P310	UN#:	N/A
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

Application In Synthesis of [ 60710-80-7 ]

* 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 [ 60710-80-7 ]

[ 60710-80-7 ] Synthesis Path-Downstream 1~1

1
[ 60710-80-7 ]
[ 372198-49-7 ]

Yield	Reaction Conditions	Operation in experiment
25%		3-Amino-4-methylbenzonitrile (407 mg, 3.09 mmol) was suspended in concentrated HCl (3 mL) at 0 C. A solution of NaNO2 (320 mg, 4.64 mmol) in water (1 mL) was added dropwise over 5 min, and the solution stirred for 45 min. Meanwhile, AcOH (3 mL) was saturated with SO2, then CuCl2·2H2O (158 mg, 0.93 mmol) was added and SO2 bubbled through for a further 5 min. The AcOH mixture was cooled to 5 C, then the diazonium solution added over 5 min. The resulting mixture was stirred for a further 1.5 h, then the precipitate filtered off, washed with a little water and dried to leave 5-cyano-2-methylbenzenesulfonyl chloride as a yellow solid (167 mg, 25%). 1H NMR delta (400 MHz, CDCl3) 8.36 (d, J = 1.7 Hz, 1H), 7.87 (dd, J = 7.9, 1.7 Hz, 1H), 7.58 (d, J = 7.9 Hz, 1H), 2.88 (s, 3H). LC-MS (APCI-) 196 (M-Cl+O, 100%). Reaction of 2 (30 mg, 0.18 mmol) and the above sulfonyl chloride (45 mg, 0.21 mmol) using NaHCO3, after chromatography (eluting with CH2Cl2:MeOH 99.75:0.25) gave 6j as a yellow solid (32 mg, 48%).
25%		Step 21.1 : 3-Amino-4-methylbe?zonitrile (52: X = Me1 Y = CN) (407 mg, 3.09 mmol) was suspended in concentrated HCI (3 mL) at 0 0C. A solution of NaNO2 (320 mg, 4.64 mmol) in water (1 mL) was added dropwise over 5 mins, and the solution stirred for 45 mins. Meanwhile, AcOH (3 mL) was saturated with SO2, then CuCI2.2H2O (158 mg, 0.93 mmol) was added and SO2 bubbled through for a further 5 mins. The AcOH mixture was cooled to 5 0C, then the diazonium solution added over 5 mins. The resulting mixture was stirred for a further 1.5h, then the precipitate filtered off, washed with a little water and dried to leave 5-cyano-2-methylbenzenesulfonyl chloride (53: X = Me, Y = CN) as a yellow solid (167 mg, 25%). 1H NMR delta (400 MHz, CDCI3) 8.36 (d, J 1.7 Hz, 1 H), 7.87 (dd, J 7.9, 1.7 Hz, 1 H), 7.58 (d, J 7.9 Hz, 1 H), 2.88 (s, 3H). LCMS (APCI ) 196 (M-CI+O, 100%).
		A solution of 3-amino-4-methyl-benzonitrile (454mg) in cone. HCl (3.5mL) and AcOH (4mL) was cooled to -10C. To this was added a solution OfNaNO2 (284mg) in water (2.1ml) dropwise. After stirring for 15 minutes the mixture was added to a cooled (5C) solution of CuCl (85mg) in AcOH (7mL) that had previously been saturated with SO2 gas. The reaction mixture was warmed to room temperature, SO2 was removed in vacuo and then water was added to yield the title compound as a white solid which was collected by filtration. (520mg).

Reference： [1]Bioorganic and Medicinal Chemistry,2012,vol. 20,p. 58 - 68
[2]Patent: WO2009/8748,2009,A1 .Location in patent: Page/Page column 73
[3]Patent: WO2009/93049,2009,A1 .Location in patent: Page/Page column 37

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Num. heavy atoms :	10
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.12
Num. rotatable bonds :	0
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	40.53
TPSA :	49.81 Å²

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.72 cm/s

Log Po/w (iLOGP) :	1.48
Log Po/w (XLOGP3) :	0.54
Log Po/w (WLOGP) :	1.46
Log Po/w (MLOGP) :	1.12
Log Po/w (SILICOS-IT) :	1.54
Consensus Log Po/w :	1.23

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

Log S (ESOL) :	-1.44
Solubility :	4.76 mg/ml ; 0.036 mol/l
Class :	Very soluble
Log S (Ali) :	-1.16
Solubility :	9.19 mg/ml ; 0.0696 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.48
Solubility :	0.442 mg/ml ; 0.00334 mol/l
Class :	Soluble

[ CAS No. 60710-80-7 ] 3-Amino-4-methylbenzonitrile

Quality Control of [ 60710-80-7 ]

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Product Details of [ 60710-80-7 ]

Calculated chemistry of [ 60710-80-7 ] Expand+

Physicochemical Properties

Pharmacokinetics

Lipophilicity

Druglikeness

Water Solubility

Medicinal Chemistry

Safety of [ 60710-80-7 ]

Application In Synthesis of [ 60710-80-7 ]

[ 60710-80-7 ] Synthesis Path-Downstream 1~1

Technical Information