[ CAS No. 99512-10-4 ] 3-Amino-4-nitrobenzonitrile

Cat. No.: A859211

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2D 3D

Structure of 99512-10-4 * Storage: Keep in dark place,Inert atmosphere,Room temperature

Purity	Size	Price	USA Stock *0-1 Day	Global Stock *5-7 Days	Quantity
95%	100mg	$20.00	Inquiry	Inquiry
95%	250mg	$34.00	Inquiry	Inquiry
95%	1g	$55.00	Inquiry	Inquiry
95%	5g	$165.00	Inquiry	Inquiry
95%	25g	$695.00	Inquiry	Inquiry

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

* Shipping: Normal

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Quality Control of [ 99512-10-4 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 99512-10-4 ]

Specification

Alternatived Products of [ 99512-10-4 ]

Product Details of [ 99512-10-4 ]

CAS No. :	99512-10-4	MDL No. :	MFCD18389919
Formula :	C₇H₅N₃O₂	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	VKQPDHKSUIHUDF-UHFFFAOYSA-N
M.W :	163.13	Pubchem ID :	11491982
Synonyms :

Calculated chemistry of [ 99512-10-4 ] Expand+

Safety of [ 99512-10-4 ]

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P261-P280-P302+P352	UN#:	3439
Hazard Statements:	H302-H311-H317	Packing Group:	Ⅲ
GHS Pictogram:

Application In Synthesis of [ 99512-10-4 ]

* 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 [ 99512-10-4 ]

[ 99512-10-4 ] Synthesis Path-Downstream 1~15

1
[ 17162-41-3 ]
[ 619-72-7 ]
[ 100-01-6 ]
2,4,6-trichlorophenyl thiocyanate [ No CAS ]
4-(2,4,6-Trichloro-phenylsulfanylamino)-benzonitrile [ No CAS ]
[ 99512-10-4 ]

Reference： [1]Journal of Organic Chemistry,1998,vol. 63,p. 4878 - 4888

2
[ 619-72-7 ]
[ 100-01-6 ]
2,4,6-trichlorophenyl thiocyanate [ No CAS ]
4-(2,4,6-Trichloro-phenylsulfanylamino)-benzonitrile [ No CAS ]
[ 99512-10-4 ]

Reference： [1]Journal of Organic Chemistry,1998,vol. 63,p. 4878 - 4888

3
[ 36389-13-6 ]
[ 6393-40-4 ]
[ 99512-10-4 ]

Reference： [1]Il Farmaco,2001,vol. 56,p. 799 - 802
[2]Il Farmaco,2001,vol. 56,p. 799 - 802

4
(2-Methanesulfonyl-pyrimidin-4-yl)-((S)-2-methoxy-1-methyl-ethyl)-amine [ No CAS ]
[ 99512-10-4 ]
[ 952184-79-1 ]

Reference： [1]Bioorganic and Medicinal Chemistry Letters,2006,vol. 16,p. 5633 - 5638

5
(6-Furan-3-yl-2-methanesulfonyl-pyrimidin-4-yl)-((S)-2-methoxy-1-methyl-ethyl)-amine [ No CAS ]
[ 99512-10-4 ]
3-[4-Furan-3-yl-6-((S)-2-methoxy-1-methyl-ethylamino)-pyrimidin-2-ylamino]-4-nitro-benzonitrile [ No CAS ]

Reference： [1]Bioorganic and Medicinal Chemistry Letters,2006,vol. 16,p. 5633 - 5638

6
(6-Furan-3-yl-2-methanesulfonyl-pyrimidin-4-yl)-((S)-1-phenyl-ethyl)-amine [ No CAS ]
[ 99512-10-4 ]
3-[4-Furan-3-yl-6-((S)-1-phenyl-ethylamino)-pyrimidin-2-ylamino]-4-nitro-benzonitrile [ No CAS ]

Reference： [1]Bioorganic and Medicinal Chemistry Letters,2006,vol. 16,p. 5633 - 5638

7
[(S)-1-(4-Fluoro-phenyl)-ethyl]-(6-furan-3-yl-2-methanesulfonyl-pyrimidin-4-yl)-amine [ No CAS ]
[ 99512-10-4 ]
3-{4-[(S)-1-(4-Fluoro-phenyl)-ethylamino]-6-furan-3-yl-pyrimidin-2-ylamino}-4-nitro-benzonitrile [ No CAS ]

Reference： [1]Bioorganic and Medicinal Chemistry Letters,2006,vol. 16,p. 5633 - 5638

8
[ 1635-61-6 ]
[ 99512-10-4 ]

Yield	Reaction Conditions	Operation in experiment
23%	With zinc(II) cyanide;tetrakis(triphenylphosphine) palladium(0); In DMF (N,N-dimethyl-formamide); at 120℃; for 96h;	A solution of 5-chloro-2-nitro-aniline (6.902g, 40 mmol), Zn(CN)2 (2.818g, 24 mmol), and Pd(PPh3)4 (2.31 lg, 2 mmol) in DMF (40 mL) was heated to 120oC for 4 days. Cooled to room temperature. Partitioned between ethyl acetate and water. The organic layer was washed with brine, dried (MgSO4), filtered, and concentrated under vacuum. The residue was purified by flash column chromatography on silica gel with 4:1 hexanes/ethyl acetate to provide 1.49g (23%) of 3-amino-4-nitro-benzonitrile.

Reference： [1]Patent: WO2004/76424,2004,A1 .Location in patent: Page 268

9
[ 99512-10-4 ]
[ 6968-22-5 ]

Yield	Reaction Conditions	Operation in experiment
83%	With hydrogenchloride; In water; for 48h;Heating / reflux;	A mixture of <strong>[99512-10-4]3-amino-4-nitro-benzonitrile</strong> (1.2g, 7.36 mmol), concentrated HC1 (50 mL), and water (100 mL) was heated to reflux for 2 days. Cooled to room temperature and collected orange solid by filtration. Washed solid with water until wash was neutral, to provide 1.11 g (83%) of 3-amino-4-nitro-benzoic acid.

Reference： [1]Patent: WO2004/76424,2004,A1 .Location in patent: Page 268

10
[ 5228-61-5 ]
[ 557-21-1 ]
[ 99512-10-4 ]

Yield	Reaction Conditions	Operation in experiment
63%		Step 1: 3-Amino-4-nitrobenzonitrile (274) [0431] A suspension of bromoarene 2 (801mg; 3.7 MMOL) and zinc cyanide (570mg; 4. 85MMOL ; 1. 3eq. ) in degassed DIMETHYLFORMAMIDE (15 mL) was stirred at room temperature under nitrogen in the dark for 45 min and then treated with tetrakis (TRIPHENYLPHOSPHINE) PALLADIUM (O) (310mg, 1. 6MMOL). The mixture was stirred at 90C for 18h; filtered through a celite pad, concentrated under reduced pressure and purified by flash chromatography on silica gel, eluent EtOAc-hexane (1 : 1) to afford the title compound 274 (380 mg, 63% YIELD). H NMR: (400.2 MHz, CDCI3) 8 (ppm): 8.22 (d, J=8.6 Hz; 1H); 7.19 (d, J=1.8 Hz; 1H) ; 6.95 (dd, J=1.8, 8.6 Hz; 1H) ; 6.27 (bs; 2H). MS: CALC : 163.1 ; found: 164.1 (M+H)

Reference： [1]Patent: WO2005/30704,2005,A1 .Location in patent: Page/Page column 243

11
[ 99512-10-4 ]
[ 17626-40-3 ]

Yield	Reaction Conditions	Operation in experiment
70%	With hydrogen;palladium-carbon; In ethanol;	EXAMPLE 101 3,4-diaminobenzonitrile 3-Amino-4-nitrobenzonitrile (20.00 g, 0.042 mol) was hydrogenated under 50 psi of hydrogen gas in 250 mL of anhydrous ethanol with 1.00 g of 10% Pd/C for 5 hours. The mixture was then filtered through a pad of celite and the filtrate concentrated. Trituration of the resulting solid with diethyl ether afforded 11.40 g of the desired product as a tan solid (70%). 1H NMR (CD3OD): delta6.88 (m, 2H), 6.65 (d, 2H, J=8.53 Hz).

Reference： [1]Patent: US6221914,2001,B1

12
[ 99512-10-4 ]
[ 1245500-19-9 ]

Reference： [1]Chemical Communications,2017,vol. 53,p. 11572 - 11575

13
[ 99512-10-4 ]
4-(3-hydroxypropyl)pyrrolo[1,2-a]quinoxaline-8-carbonitrile [ No CAS ]

Reference： [1]Chemical Communications,2017,vol. 53,p. 11572 - 11575

14
[ 696-59-3 ]
[ 99512-10-4 ]
C₁₁H₇N₃O₂ [ No CAS ]

Reference： [1]Chemical Communications,2017,vol. 53,p. 11572 - 11575

15
[ 99512-10-4 ]
3-iodo-4-nitrobenzonitrile [ No CAS ]

Reference： [1]Journal of Medicinal Chemistry,2019,vol. 62,p. 5049 - 5062

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Code	Phrase
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Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	44.38
TPSA :	95.63 Å²

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.63 cm/s

Log Po/w (iLOGP) :	0.94
Log Po/w (XLOGP3) :	0.93
Log Po/w (WLOGP) :	1.06
Log Po/w (MLOGP) :	-0.31
Log Po/w (SILICOS-IT) :	-1.06
Consensus Log Po/w :	0.31

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

Log S (ESOL) :	-1.74
Solubility :	2.96 mg/ml ; 0.0181 mol/l
Class :	Very soluble
Log S (Ali) :	-2.52
Solubility :	0.488 mg/ml ; 0.00299 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.5
Solubility :	5.21 mg/ml ; 0.0319 mol/l
Class :	Soluble

[ CAS No. 99512-10-4 ] 3-Amino-4-nitrobenzonitrile

Quality Control of [ 99512-10-4 ]

Related Doc. of [ 99512-10-4 ]

Product Details of [ 99512-10-4 ]

Calculated chemistry of [ 99512-10-4 ] Expand+

Physicochemical Properties

Pharmacokinetics

Lipophilicity

Druglikeness

Water Solubility

Medicinal Chemistry

Safety of [ 99512-10-4 ]

Application In Synthesis of [ 99512-10-4 ]

[ 99512-10-4 ] Synthesis Path-Downstream 1~15

Technical Information