[ CAS No. 99512-10-4 ]

Name: 99512-10-4|3-Amino-4-nitrobenzonitrile|95%
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SKU: A859211
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{[proInfo.proName]} ,{[proInfo.pro_purity]}

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Inaccessible (Haz class 6.1), International	USD 64.00
Accessible (Haz class 3, 4, 5 or 8), Domestic	USD 83.00
Accessible (Haz class 3, 4, 5 or 8), International	USD 133.00

DV 2D 3D

3d Animation Molecule Structure of 99512-10-4

Structure of 99512-10-4 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 99512-10-4 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 99512-10-4 ]

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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 :	-
M.W :	163.13 g/mol	Pubchem ID :	11491982
Synonyms :

Calculated chemistry of of [ 99512-10-4 ]

Physicochemical Properties

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

Pharmacokinetics

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

Lipophilicity

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

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.74
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

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	3.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.93

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.

Upstream synthesis route of [ 99512-10-4 ]
Downstream synthetic route of [ 99512-10-4 ]

[ 99512-10-4 ] Synthesis Path-Upstream 1~8

1
[ 36389-13-6 ]
[ 6393-40-4 ]
[ 99512-10-4 ]

Reference： [1] Farmaco, 2001, vol. 56, # 10, p. 799 - 802
[2] Farmaco, 2001, vol. 56, # 10, p. 799 - 802

2
[ 99512-10-4 ]
[ 6968-22-5 ]

Yield	Reaction Conditions	Operation in experiment
83%	With hydrogenchloride In water for 48 h; Heating / reflux	A mixture of 3-amino-4-nitro-benzonitrile (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 (83percent) of 3-amino-4-nitro-benzoic acid.

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

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

Yield	Reaction Conditions	Operation in experiment
70%	With hydrogen 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 10percent 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 (70percent). ¹H NMR (CD₃OD): δ6.88 (m, 2H), 6.65 (d, 2H, J=8.53 Hz).

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

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

Yield	Reaction Conditions	Operation in experiment
23%	With zinc(II) cyanide In DMF (N,N-dimethyl-formamide) at 120℃; for 96 h;	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 (23percent) of 3-amino-4-nitro-benzonitrile.

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

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

Yield	Reaction Conditions	Operation in experiment
63%	Stage #1: at 20℃; for 0.75 h; Stage #2: at 90℃; for 18 h;	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 90°C 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, 63percent 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

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

Reference： [1] Farmaco, 2001, vol. 56, # 10, p. 799 - 802
[2] Farmaco, 2001, vol. 56, # 10, p. 799 - 802

7
[ 619-72-7 ]
[ 100-01-6 ]
[ 99512-10-4 ]

Reference： [1] Journal of Organic Chemistry, 1998, vol. 63, # 15, p. 4878 - 4888

8
[ 17162-41-3 ]
[ 619-72-7 ]
[ 100-01-6 ]
[ 99512-10-4 ]

Reference： [1] Journal of Organic Chemistry, 1998, vol. 63, # 15, p. 4878 - 4888

[ 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 48.0h;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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Ghs Precautionary Statements

Precautionary Statements-General
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Prevention
Code	Phrase
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P211	Do not spray on an open flame or other ignition source.
P220	Keep/Store away from clothing/combustible materials.
P221	Take any precaution to avoid mixing with combustibles
P222	Do not allow contact with air.
P223	Keep away from any possible contact with water, because of violent reaction and possible flash fire.
P230	Keep wetted
P231	Handle under inert gas.
P232	Protect from moisture.
P233	Keep container tightly closed.
P234	Keep only in original container.
P235	Keep cool
P240	Ground/bond container and receiving equipment.
P241	Use explosion-proof electrical/ventilating/lighting/equipment.
P242	Use only non-sparking tools.
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P261	Avoid breathing dust/fume/gas/mist/vapours/spray.
P262	Do not get in eyes, on skin, or on clothing.
P263	Avoid contact during pregnancy/while nursing.
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P265	Wash skin thouroughly after handling.
P270	Do not eat, drink or smoke when using this product.
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Response
Code	Phrase
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P315	Get immediate medical advice/attention.
P320
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P321
P322
P330	Rinse mouth.
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P342	If experiencing respiratory symptoms:
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P378
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P390	Absorb spillage to prevent material damage.
P391	Collect spillage. Hazardous to the aquatic environment
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P301 + P330 + P331	IF SWALLOWED: Rinse mouth. Do NOT induce vomiting.
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.
P303 + P361 + P353	IF ON SKIN (or hair): Remove/Take off Immediately all contaminated clothing. Rinse SKIN with water/shower.
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.
P306 + P360	IF ON CLOTHING: Rinse Immediately contaminated CLOTHING and SKIN with plenty of water before removing clothes.
P307 + P311	IF exposed: call a POISON CENTER or doctor/physician.
P308 + P313	IF exposed or concerned: Get medical advice/attention.
P309 + P311	IF exposed or if you feel unwell: call a POISON CENTER or doctor/physician.
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.
P370 + P378	In case of fire:
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P401
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Disposal
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Physical hazards
Code	Phrase
H200	Unstable explosive
H201	Explosive; mass explosion hazard
H202	Explosive; severe projection hazard
H203	Explosive; fire, blast or projection hazard
H204	Fire or projection hazard
H205	May mass explode in fire
H220	Extremely flammable gas
H221	Flammable gas
H222	Extremely flammable aerosol
H223	Flammable aerosol
H224	Extremely flammable liquid and vapour
H225	Highly flammable liquid and vapour
H226	Flammable liquid and vapour
H227	Combustible liquid
H228	Flammable solid
H229	Pressurized container: may burst if heated
H230	May react explosively even in the absence of air
H231	May react explosively even in the absence of air at elevated pressure and/or temperature
H240	Heating may cause an explosion
H241	Heating may cause a fire or explosion
H242	Heating may cause a fire
H250	Catches fire spontaneously if exposed to air
H251	Self-heating; may catch fire
H252	Self-heating in large quantities; may catch fire
H260	In contact with water releases flammable gases which may ignite spontaneously
H261	In contact with water releases flammable gas
H270	May cause or intensify fire; oxidizer
H271	May cause fire or explosion; strong oxidizer
H272	May intensify fire; oxidizer
H280	Contains gas under pressure; may explode if heated
H281	Contains refrigerated gas; may cause cryogenic burns or injury
H290	May be corrosive to metals
Health hazards
Code	Phrase
H300	Fatal if swallowed
H301	Toxic if swallowed
H302	Harmful if swallowed
H303	May be harmful if swallowed
H304	May be fatal if swallowed and enters airways
H305	May be harmful if swallowed and enters airways
H310	Fatal in contact with skin
H311	Toxic in contact with skin
H312	Harmful in contact with skin
H313	May be harmful in contact with skin
H314	Causes severe skin burns and eye damage
H315	Causes skin irritation
H316	Causes mild skin irritation
H317	May cause an allergic skin reaction
H318	Causes serious eye damage
H319	Causes serious eye irritation
H320	Causes eye irritation
H330	Fatal if inhaled
H331	Toxic if inhaled
H332	Harmful if inhaled
H333	May be harmful if inhaled
H334	May cause allergy or asthma symptoms or breathing difficulties if inhaled
H335	May cause respiratory irritation
H336	May cause drowsiness or dizziness
H340	May cause genetic defects
H341	Suspected of causing genetic defects
H350	May cause cancer
H351	Suspected of causing cancer
H360	May damage fertility or the unborn child
H361	Suspected of damaging fertility or the unborn child
H361d	Suspected of damaging the unborn child
H362	May cause harm to breast-fed children
H370	Causes damage to organs
H371	May cause damage to organs
H372	Causes damage to organs through prolonged or repeated exposure
H373	May cause damage to organs through prolonged or repeated exposure
Environmental hazards
Code	Phrase
H400	Very toxic to aquatic life
H401	Toxic to aquatic life
H402	Harmful to aquatic life
H410	Very toxic to aquatic life with long-lasting effects
H411	Toxic to aquatic life with long-lasting effects
H412	Harmful to aquatic life with long-lasting effects
H413	May cause long-lasting harmful effects to aquatic life
H420	Harms public health and the environment by destroying ozone in the upper atmosphere

[ CAS No. 99512-10-4 ]

Quality Control of [ 99512-10-4 ]

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Calculated chemistry of of [ 99512-10-4 ]

Physicochemical Properties

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Lipophilicity

Druglikeness

Water Solubility

Medicinal Chemistry

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Application In Synthesis of [ 99512-10-4 ]

[ 99512-10-4 ] Synthesis Path-Upstream 1~8

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

Related Functional Groups of [ 99512-10-4 ]

Nitriles

Nitroes

Amines

Aryls

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Response

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Health hazards

Environmental hazards

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[ 99512-10-4 ]