[ CAS No. 30757-50-7 ] {[proInfo.proName]}

Name: 30757-50-7|4-Hydroxyphthalonitrile|95%
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SKU: A127906
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Quality Control of [ 30757-50-7 ]

COA NMR CNMR HPLC LC-MS

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SDS Specification

Alternatived Products of [ 30757-50-7 ]

Product Details of [ 30757-50-7 ]

CAS No. :	30757-50-7	MDL No. :	MFCD00191653
Formula :	C₈H₄N₂O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	FTVOPKROFUTOKY-UHFFFAOYSA-N
M.W :	144.13	Pubchem ID :	3875765
Synonyms :

Calculated chemistry of [ 30757-50-7 ]

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	37.9
TPSA :	67.81 Å²

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.36 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.01
Log Po/w (XLOGP3) :	1.15
Log Po/w (WLOGP) :	1.14
Log Po/w (MLOGP) :	0.15
Log Po/w (SILICOS-IT) :	1.29
Consensus Log Po/w :	0.95

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.86
Solubility :	1.98 mg/ml ; 0.0137 mol/l
Class :	Very soluble
Log S (Ali) :	-2.17
Solubility :	0.978 mg/ml ; 0.00678 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.97
Solubility :	1.54 mg/ml ; 0.0107 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.25

Safety of [ 30757-50-7 ]

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

Application In Synthesis of [ 30757-50-7 ]

* 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.

Upstream synthesis route of [ 30757-50-7 ]
Downstream synthetic route of [ 30757-50-7 ]

[ 30757-50-7 ] Synthesis Path-Upstream 1~10

1
[ 30757-50-7 ]
[ 27550-59-0 ]

Reference： [1] RSC Advances, 2015, vol. 5, # 96, p. 79207 - 79215

2
[ 31643-49-9 ]
[ 30757-50-7 ]

Yield	Reaction Conditions	Operation in experiment
85%	Stage #1: With potassium carbonate; sodium nitrite In dimethyl sulfoxide at 160℃; for 5 h;	1) A three-necked flask was charged with 103.9 g (600 mmo 1) of 4-nitro phthalonitrile, 800 mL of dimethyl sulfoxideAfter the powder was dissolved, 91.0 g (660 mmol) of potassium carbonate and 46.0 g (660 mmol) of sodium nitrite were added and heated at reflux to 160 ° C for 5 hours. After cooling to room temperature, the mixture was poured into a large amount of water, A yellow solid was precipitated and evacuated at 110 ° C and dried in vacuo to give 73.3 g of 4-hydroxy phthalonitrile in 85percent yield.

Reference： [1] RSC Advances, 2015, vol. 5, # 96, p. 79207 - 79215
[2] Patent: CN104910113, 2017, B, . Location in patent: Paragraph 0041-0042; 0045-0046
[3] Synthetic Communications, 1989, vol. 19, # 18, p. 3231 - 3240
[4] Russian Journal of General Chemistry, 2011, vol. 81, # 4, p. 768 - 772

3
[ 86312-75-6 ]
[ 30757-50-7 ]

Reference： [1] Synthesis, 2007, # 14, p. 2186 - 2192

4
[ 557-21-1 ]
[ 1086964-79-5 ]
[ 30757-50-7 ]

Reference： [1] Synlett, 2008, # 15, p. 2287 - 2290

5
[ 557-21-1 ]
[ 615-56-5 ]
[ 30757-50-7 ]

Reference： [1] Synlett, 2008, # 15, p. 2287 - 2290

6
[ 78-83-1 ]
[ 31643-49-9 ]
[ 30757-50-7 ]
[ 96917-81-6 ]

Reference： [1] Canadian Journal of Chemistry, 1985, vol. 63, p. 623 - 631

7
[ 77-84-9 ]
[ 31643-49-9 ]
[ 30757-50-7 ]
[ 93673-02-0 ]

Reference： [1] Canadian Journal of Chemistry, 1985, vol. 63, p. 623 - 631

8
[ 13138-53-9 ]
[ 30757-50-7 ]

Reference： [1] Synthetic Communications, 1989, vol. 19, # 18, p. 3231 - 3240

9
[ 31643-49-9 ]
[ 30757-50-7 ]
[ 23277-29-4 ]

Reference： [1] Synthetic Communications, 1989, vol. 19, # 18, p. 3231 - 3240

10
[ 615-56-5 ]
[ 544-92-3 ]
[ 30757-50-7 ]

Reference： [1] Molecular crystals and liquid crystals, 1983, vol. 82, # 10, p. 331 - 338

[ 30757-50-7 ] Synthesis Path-Downstream 1~88

1
[ 78-83-1 ]
[ 31643-49-9 ]
[ 30757-50-7 ]
[ 96917-81-6 ]

Reference： [1]Canadian Journal of Chemistry,1985,vol. 63,p. 623 - 631

2
[ 77-84-9 ]
[ 31643-49-9 ]
[ 30757-50-7 ]
[ 93673-02-0 ]

Reference： [1]Canadian Journal of Chemistry,1985,vol. 63,p. 623 - 631

3
[ 31643-49-9 ]
[ 30757-50-7 ]

Yield	Reaction Conditions	Operation in experiment
85%		1) A three-necked flask was charged with 103.9 g (600 mmo 1) of 4-nitro phthalonitrile, 800 mL of dimethyl sulfoxideAfter the powder was dissolved, 91.0 g (660 mmol) of potassium carbonate and 46.0 g (660 mmol) of sodium nitrite were added and heated at reflux to 160 C for 5 hours. After cooling to room temperature, the mixture was poured into a large amount of water, A yellow solid was precipitated and evacuated at 110 C and dried in vacuo to give 73.3 g of 4-hydroxy phthalonitrile in 85% yield.

Reference： [1]RSC Advances,2015,vol. 5,p. 79207 - 79215
[2]Patent: CN104910113,2017,B .Location in patent: Paragraph 0041-0042; 0045-0046
[3]Synthetic Communications,1989,vol. 19,p. 3231 - 3240
[4]Russian Journal of General Chemistry,2011,vol. 81,p. 768 - 772
[5]Russian Chemical Bulletin,2021,vol. 70,p. 2405 - 2415
Izv. Akad. Nauk, Ser. Khim.,2021,p. 2405 - 2415

4
[ 31643-49-9 ]
[ 30757-50-7 ]
[ 23277-29-4 ]
2-cyano-4-nitrobenzoic acid [ No CAS ]

Reference： [1]Synthetic Communications,1989,vol. 19,p. 3231 - 3240

5
[ 615-56-5 ]
[ 544-92-3 ]
[ 30757-50-7 ]

Reference： [1]Molecular Crystals and Liquid Crystals (1969-1991),1983,vol. 82,p. 331 - 338

6
[ 109-87-5 ]
[ 30757-50-7 ]
4-methoxymethoxyphthalonitrile [ No CAS ]

Reference： [1]Canadian Journal of Chemistry,1994,vol. 72,p. 1990 - 1998

7
[ 462-95-3 ]
[ 30757-50-7 ]
4-ethoxymethoxyphthalonitrile [ No CAS ]

Reference： [1]Canadian Journal of Chemistry,1994,vol. 72,p. 1990 - 1998

8
[ 109-65-9 ]
[ 30757-50-7 ]
3,5-dibromo-4-hydroxyphthalonitrile [ No CAS ]
3-bromo-4-butoxyphthalonitrile [ No CAS ]
4-bromo-5-butoxyphthalonitrile [ No CAS ]

Reference： [1]Canadian Journal of Chemistry,1995,vol. 73,p. 435 - 443

9
[ 30757-50-7 ]
4-bromo-5-hydroxyphthalonitrile [ No CAS ]
3-bromo-4-hydroxyphthalonitrile [ No CAS ]
3,5-dibromo-4-hydroxyphthalonitrile [ No CAS ]

Reference： [1]Canadian Journal of Chemistry,1995,vol. 73,p. 435 - 443
[2]Canadian Journal of Chemistry,1995,vol. 73,p. 435 - 443

10
[ 30757-50-7 ]
4-hydroxy-5-iodophthalonitrile [ No CAS ]
4-hydroxy-3,5-diiodophthalonitrile [ No CAS ]

Reference： [1]Canadian Journal of Chemistry,1995,vol. 73,p. 435 - 443

11
[ 30757-50-7 ]
[ 168299-95-4 ]
4-hydroxy-3-nitrophthalonitrile [ No CAS ]

Reference： [1]Canadian Journal of Chemistry,1995,vol. 73,p. 435 - 443

12
[ 3970-21-6 ]
[ 30757-50-7 ]
4-(2-methoxy-ethoxymethoxy)-phthalonitrile [ No CAS ]

Reference： [1]Chemical Communications,1999,p. 419 - 420

13
[ 30757-50-7 ]
[ 67590-11-8 ]
4-undecyloxy-benzoic acid 3,4-dicyano-phenyl ester [ No CAS ]

Reference： [1]Russian Journal of General Chemistry,2004,vol. 74,p. 295 - 299
[2]Russian Journal of General Chemistry,2011,vol. 81,p. 768 - 772

14
[ 108-22-5 ]
[ 30757-50-7 ]
acetic acid 3,4-dicyano-phenyl ester [ No CAS ]

Reference： [1]Tetrahedron Letters,2006,vol. 47,p. 5345 - 5349

15
[ 30757-50-7 ]
(NC₄C₄H₂)4N₄(OH)4H₄^(2-)*Al⁽³⁺⁾*Cl^(1-) [ No CAS ]

Reference： [1]Russian Journal of General Chemistry,2005,vol. 75,p. 1830 - 1839

16
[ 30757-50-7 ]
(NC₄C₄H₂)4N₄(OH)4H₄^(2-)*In⁽³⁺⁾*Cl^(1-) [ No CAS ]

Reference： [1]Russian Journal of General Chemistry,2005,vol. 75,p. 1830 - 1839

17
[ 30757-50-7 ]
(NC₄C₄H₂)4N₄(OH)4H₄^(2-)*Cr⁽³⁺⁾*Cl^(1-) [ No CAS ]

Reference： [1]Russian Journal of General Chemistry,2005,vol. 75,p. 1830 - 1839

18
[ 30757-50-7 ]
(NC₄C₄H₂)4N₄(OH)4H₄^(2-)*Sn⁽⁴⁺⁾*2Cl^(1-) [ No CAS ]

Reference： [1]Russian Journal of General Chemistry,2005,vol. 75,p. 1830 - 1839

19
[ 350793-49-6 ]
[ 30757-50-7 ]
2-(3,4-dicyanophenoxy)ethyl 2,3,4,6-tetra-O-acetyl-β-D-glucopyranoside [ No CAS ]

Reference： [1]Synthesis,2007,p. 2186 - 2192

20
2-(tosyloxy)ethyl 2,3,4,6-tetra-O-acetyl-β-D-galactopyranoside [ No CAS ]
[ 30757-50-7 ]
2-(3,4-dicyanophenoxy)ethyl 2,3,4,6-tetra-O-acetyl-β-D-galactopyranoside [ No CAS ]

Reference： [1]Synthesis,2007,p. 2186 - 2192

21
[ 86312-75-6 ]
[ 30757-50-7 ]

Reference： [1]Synthesis,2007,p. 2186 - 2192

22
[ 30757-50-7 ]
4-methoxy-5-nitrophthalonitrile [ No CAS ]

Reference： [1]Canadian Journal of Chemistry,1995,vol. 73,p. 435 - 443

23
[ 30757-50-7 ]
4-methoxy-3-nitrophthalonitrile [ No CAS ]

Reference： [1]Canadian Journal of Chemistry,1995,vol. 73,p. 435 - 443

24
[ 13138-53-9 ]
[ 30757-50-7 ]

Reference： [1]Synthetic Communications,1989,vol. 19,p. 3231 - 3240

25
1-(5-cyanobenzoxazol-2-yl)-2-methylpropyl bromide [ No CAS ]
[ 30757-50-7 ]
1-(5-cyanobenoxazol-2-yl)-1-(3,4-dicyanophenoxy)-2-methylpropane [ No CAS ]

Reference： [1]Patent: EP1180515,2002,A1 .Location in patent: Page 12

26
2,5-trans-methylpiperazine [ No CAS ]
[ 30757-50-7 ]
trans-4-(2,5-Dimethylpiperazin-1-yl)phthalonitrile [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	With trifluorormethanesulfonic acid; triethylamine; In ethyl acetate; N,N-dimethyl-formamide; acetonitrile;	Reference Example 8 trans-4-(2,5-Dimethylpiperazin-1-yl)phthalonitrile A 1.52 g portion of <strong>[30757-50-7]4-hydroxyphthalonitrile</strong> was dissolved in 30.0 ml of acetonitrile, mixed with 2.1 ml of triethylamine and stirred at -10C. The reaction solution was mixed with 1.8 ml of anhydrous trifluoromethanesulfonic acid, stirred at 0C for 30 minutes and then warmed up to room temperature, mixed with 15 ml of DMF and stirred for 2 hours. After evaporation of the solvent under reduced pressure, the residue was mixed with ethyl acetate and washed with saturated aqueous sodium bicarbonate and then the organic layer was dried over sodium sulfate. After evaporation of the solvent under reduced pressure, the residue was dissolved in 20 ml of acetonitrile and mixed with 2.30 g of 2,5-trans-methylpiperazine, and the mixture was heated under reflux for 2 hours and then stirred overnight at room temperature. After evaporation of the solvent under reduced pressure, the residue was mixed with 100 ml of ethyl acetate, washed with saturated aqueous sodium bicarbonate and saturated brine and then dried over sodium sulfate. The title compound was obtained by evaporating the solvent under reduced pressure.

Reference： [1]Patent: EP1122242,2001,A1

27
[ 7787-87-3 ]
[ 30757-50-7 ]
[ 91-15-6 ]

Yield	Reaction Conditions	Operation in experiment
77.0%	With hydrogenchloride; potassium carbonate; In N,N-dimethyl-formamide;	Preparation Example 4 Preparation of Phthalonitrile : In 200 ml of N,N-dimethylformamide were dissolved with heating 20 g of <strong>[30757-50-7]4-hydroxyphthalonitrile</strong> and 10.55 g of potassium carbonate, to which 20 g of chloroethyl- trimethylsilane were added dropwise at 40C in the atmosphere of argon. Immediately after the addition, the mixture was stirred for 18 hours while maintaining the reaction temperature at 85-105C. The reaction vessel was then cooled to room temperature and 250 ml of dilute hydrochloric acid was added. The mixture was extracted with 1.2 liters of toluene. The organic layer was washed well with water and water was removed with magnesium sulfate. Thereafter, toluene was removed by distillation and the residue was purified with a toluene/silica gel column to obtain 24.6 g (yield: 77.0 %) of a compound having the formula (XVII) below.

Reference： [1]Patent: EP676299,1995,A1

28
[ 30757-50-7 ]
[ 152333-94-3 ]
4-(2-oxiranylmethoxy)phthalonitrile [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	With potassium carbonate; In acetonitrile;	(a) 4-(2-Oxiranylmethoxy)phthalonitrile A stirred suspension of <strong>[30757-50-7]4-hydroxyphthalonitrile</strong> (3.5 g; 24.3 mmol), K2CO3 (4.03 g; 29.2 mmol) and 2-[(3-nitrophenyl)sulfonyloxy]methyl}-oxirane (6.50 g; 25.0 mmol; see Example B above) in MeCN (170 mL) was refluxed for 1.5 h. The cooled reaction mixture was filtered, the filtrate concentrated and the solid residue recrystallized from IPA to give the sub-title compound.

Reference： [1]Patent: US6291475,2001,B1

29
[ 30757-50-7 ]
[ 55768-36-0 ]
[ 1122708-60-4 ]

Reference： [1]Russian Journal of Organic Chemistry,2007,vol. 43,p. 1719 - 1725
[2]Russian Journal of General Chemistry,2011,vol. 81,p. 768 - 772

30
[ 30757-50-7 ]
[ 50625-44-0 ]
[ 1122708-61-5 ]

Reference： [1]Russian Journal of Organic Chemistry,2007,vol. 43,p. 1719 - 1725

31
[ 30757-50-7 ]
[ 122-04-3 ]
[ 1122708-69-3 ]

Reference： [1]Russian Journal of Organic Chemistry,2007,vol. 43,p. 1719 - 1725

32
[ 30757-50-7 ]
[ 82052-56-0 ]
[ 1000062-52-1 ]

Reference： [1]Russian Journal of Organic Chemistry,2007,vol. 43,p. 1719 - 1725
[2]Russian Journal of General Chemistry,2011,vol. 81,p. 768 - 772

33
[ 30757-50-7 ]
[ 77477-90-8 ]
[ 1122708-62-6 ]

Reference： [1]Russian Journal of Organic Chemistry,2007,vol. 43,p. 1719 - 1725
[2]Russian Journal of General Chemistry,2011,vol. 81,p. 768 - 772

34
[ 30757-50-7 ]
[ 65-85-0 ]
[ 330675-38-2 ]

Reference： [1]Russian Journal of Organic Chemistry,2007,vol. 43,p. 1719 - 1725

35
[ 30757-50-7 ]
p-(p-heptylbenzoyloxy)benzoic acid chloride [ No CAS ]
[ 84600-97-5 ]

Reference： [1]Russian Journal of Organic Chemistry,2007,vol. 43,p. 1719 - 1725
[2]Russian Journal of General Chemistry,2011,vol. 81,p. 768 - 772

36
[ 30757-50-7 ]
[ 142-71-2 ]
[ 67590-11-8 ]
[ 769970-46-9 ]