[ CAS No. 16154-62-4 ] {[proInfo.proName]}

Name: 16154-62-4|1-(2-Chloro-4-nitrophenyl)-4-methylpiperazine|95%
Brand: Ambeed
SKU: A160450
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2D 3D

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Quality Control of [ 16154-62-4 ]

COA NMR CNMR HPLC LC-MS

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SDS Specification

Alternatived Products of [ 16154-62-4 ]

Product Details of [ 16154-62-4 ]

CAS No. :	16154-62-4	MDL No. :	MFCD00030787
Formula :	C₁₁H₁₄ClN₃O₂	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	UFFIYCVVTWWGGH-UHFFFAOYSA-N
M.W :	255.70	Pubchem ID :	2837294
Synonyms :

Calculated chemistry of [ 16154-62-4 ]

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.45
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	76.53
TPSA :	52.3 Å²

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.22 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.29
Log Po/w (XLOGP3) :	2.31
Log Po/w (WLOGP) :	1.24
Log Po/w (MLOGP) :	1.18
Log Po/w (SILICOS-IT) :	-0.07
Consensus Log Po/w :	1.39

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.01
Solubility :	0.25 mg/ml ; 0.000978 mol/l
Class :	Soluble
Log S (Ali) :	-3.05
Solubility :	0.23 mg/ml ; 0.000898 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.57
Solubility :	0.693 mg/ml ; 0.00271 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	1.0 alert
Brenk :	2.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.32

Safety of [ 16154-62-4 ]

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 [ 16154-62-4 ]

* 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 [ 16154-62-4 ]
Downstream synthetic route of [ 16154-62-4 ]

[ 16154-62-4 ] Synthesis Path-Upstream 1~3

1
[ 109-01-3 ]
[ 350-30-1 ]
[ 16154-62-4 ]

Yield	Reaction Conditions	Operation in experiment
96%	for 1 h;	Preparation 1 1-(2-Chloro- -nitrophenyl)-4-methylpiperazine: 4-methylpiperizine (17.2 g, 172 mmol) was added to a flask containing 2-chloro-1-fluoro-4-nitrobenzene (10.05 g, 57.2 mmol). The reaction exothermed and was stirred for one hour before being treated with water. The resulting precipitate was collected by filtration, washed with water, and air dried to give the title compound as a brown solid (14.1 g, 96percent). ¹H NMR (400 MHz, DMSO-de) δ ppm 2.24 (s, 3 H) 2.43 - 2.55 (m, 4 H) 2.43 - 2.55 (m, 4 H) 3.11 - 3.24 (m, 4 H) 7.28 (d, J=9.03 Hz, 1 H) 8.14 (dd, J=9.03, 2.76 Hz, 1 H) 8.21 (d, J=2.51 Hz, 1 H); MS (m/z) 255 (M+ ⁺ .

Reference： [1] Patent: WO2011/120026, 2011, A1, . Location in patent: Page/Page column 34-35
[2] Indian Journal of Chemistry, Section B: Organic Chemistry Including Medicinal Chemistry, 1997, vol. 36, # 4, p. 347 - 348
[3] Patent: WO2016/22460, 2016, A1, . Location in patent: Page/Page column 137
[4] Patent: WO2017/66428, 2017, A1, . Location in patent: Page/Page column 249

2
[ 109-01-3 ]
[ 99-54-7 ]
[ 16154-62-4 ]

Reference： [1] European Journal of Organic Chemistry, 2010, # 33, p. 6404 - 6408
[2] Patent: US3947434, 1976, A,

3
[ 16154-62-4 ]
[ 16154-72-6 ]

Yield	Reaction Conditions	Operation in experiment
100%	With hydrogen In methanol for 48 h;	[3-Chloro-4-(4-methyl-1-piperazinyl)phenyl]amine: 1-(2-chloro-4-nitrophenyl)-4- methylpiperazine (13.5 g, 52.8 mmol) was dissolved in Methanol (200 mL), and treated with platinum(IV) oxide (0.120 g, 0.528 mmol). The reaction was evacuated and back filled with H₂ twice, then stirred for 48 hours under an H₂ atmosphere. The crude mixture was filtered through a pad of celite, washed with MeOH, and concentrated to give the title compound as an orange solid (12 g, 100percent). ¹H NMR (400 MHz, METHANOL-^) δ ppm 2.35 (s, 3 H) 2.62 (br. s., 4 H) 2.95 (br. s., 4 H) 6.63 (dd, J=8.53, 2.76 Hz, 1 H) 6.75 - 6.81 (m, 1 H) 6.90 - 6.97 (m, 1 H); MS (m/z) 226 (M+H⁺).
98%	With platinum(IV) oxide; hydrogen In methanol at 20℃; for 5 h;	3-Chloro-4-(4-methylpiperazin-l-yl)aniline (SG4-030): To a solution of SG4-029 (2.00 g, 7.82 mmol) in MeOH (32 niL, deoxygenated with Argon gas) was added PtC (18 mg, 0.0782 mmol). A balloon of hydrogen gas was attached to the flask via a septum cap. The mixture was stirred at room temperature for 5 h. The reaction mixture was filtered over Celite and the filtrate concentrated under reduced pressure to provide the title compound as a light yellow solid (1.741 g, 98percent). NMR (400 MHz, DMSO-) δ: 6.85 (d, J= 8.5 Hz, 1H), 6.59 (d, J= 2.6 Hz, 1H), 6.45 (dd, J= 8.5, 2.6 Hz, 1H), 5.01 (s, 2H, disappeared on D2O shake), 2.81- 2.72 (m, 4H), 2.40 (brs, 4H), 2.18 (s, 3H). HPLC-MS (ESI+): m/z 228.2 [35percent, (M³⁷C1+H)⁺], 226.2 [100percent, (M³⁵C1+H)⁺].
98%	With platinum(IV) oxide; hydrogen In methanol at 20℃; for 5 h; Inert atmosphere	To a solution of SG4-029 (2.00 g, 7.82 mmol) in MeOH (32 mL, deoxygenated with Argon gas) was added PtC (18 mg, 0.0782 mmol). A balloon of hydrogen gas was attached to the flask via a septum cap. The mixture was stirred at room temperature for 5 h. The reaction mixture was filtered over Celite and the filtrate concentrated under reduced pressure to provide the title compound as a light yellow solid (1.741 g, 98percent). NMR (400 MHz, DMSO-ifc) δ: 6.85 (d, J = 8.5 Hz, 1H), 6.59 (d, / = 2.6 Hz, 1H), 6.45 (dd, / = 8.5, 2.6 Hz, 1H), 5.01 (s, 2H, disappeared on D₂0 shake), 2.81- 2.72 (m, 4H), 2.40 (brs, 4H), 2.18 (s, 3H). HPLC-MS (ESI+): m/z 228.2 [35percent, (M³⁷C1+H)⁺], 226.2 [100percent, (M³⁵C1+H)⁺].

Reference： [1] Patent: WO2011/120026, 2011, A1, . Location in patent: Page/Page column 35
[2] Patent: WO2016/22460, 2016, A1, . Location in patent: Page/Page column 138
[3] Patent: WO2017/66428, 2017, A1, . Location in patent: Page/Page column 250

[ 16154-62-4 ] Synthesis Path-Downstream 1~2

1
[ 109-01-3 ]
[ 350-30-1 ]
[ 16154-62-4 ]

Yield	Reaction Conditions	Operation in experiment
96%	for 1h;	1 Preparation 1 1-(2-Chloro- -nitrophenyl)-4-methylpiperazine: 4-methylpiperizine (17.2 g, 172 mmol) was added to a flask containing 2-chloro-1-fluoro-4-nitrobenzene (10.05 g, 57.2 mmol). The reaction exothermed and was stirred for one hour before being treated with water. The resulting precipitate was collected by filtration, washed with water, and air dried to give the title compound as a brown solid (14.1 g, 96%). 1H NMR (400 MHz, DMSO-de) δ ppm 2.24 (s, 3 H) 2.43 - 2.55 (m, 4 H) 2.43 - 2.55 (m, 4 H) 3.11 - 3.24 (m, 4 H) 7.28 (d, J=9.03 Hz, 1 H) 8.14 (dd, J=9.03, 2.76 Hz, 1 H) 8.21 (d, J=2.51 Hz, 1 H); MS (m/z) 255 (M+ + .
69%	With potassium carbonate In N,N-dimethyl-formamide at 120℃; for 16h;	55.1 Step 1 : 1-(2-chloro-4-nitro-phenyl)-4-methyl-piperazine To a solution of 2-chloro-1-fluoro-4-nitrobenzene (5.0 g, 28.48 mmol) in DMF (50 ml.) was added potassium carbonate (19.63 g, 142.05 mmol). N-methylpiperazine (4.86 g, 5.38 ml_, 48.52 mmol) was added at room temperature. The reaction mixture was stirred at 120°C for 16h. The reaction mixture was cooled to room temperature and poured into water (80 ml_). The precipitated solid was filtered off and washed with water (100 ml.) under vacuum. The solid was dried well under vacuum to afford the title product as a yellow solid (5.0g, 69%).
59%	With pyridine at 120 - 125℃; for 2h;

	at 0 - 20℃;	3 l-(2-Chloro-4-nitrophenyl)-4-methylpiperazine (SG4-029) l-(2-Chloro-4-nitrophenyl)-4-methylpiperazine (SG4-029): 3-Chloro-4- fluoronitrobenzene (5.02 g, 28.60 mmol) in a round bottom flask was cooled to 0 °C then treated with 1 -methylpiperazine (9.52 mL, 85.80 mmol). The solution was warmed to room temperature and stirred overnight. Water (50 mL) was added and the precipitates were filtered, washed with water (3 x 25 mL), and air-dried to provide the title compound (WO 2011/120026, page 34) as a yellow solid. Mp: 103-105 °C. NMR (400 MHz, DMSO-) δ: 8.21 (d, J= 2.7 Hz, 1H), 8.13 (dd, J= 9.0, 2.7 Hz, 1H), 7.27 (d, J= 9.0 Hz, 1H), 3.19-3.13 (m, 4H), 2.47-2.45 (m, 4H), 2.22 (s, 3H). HPLC-MS (ESI+): m/z 258.2 [35%, (M37C1+H)+], 256.2 [100%, (M35C1+H)+].
	at 0 - 20℃;	l-(2-Chloro-4-nitrophenyl)-4-methylpiperazine (SG4-029): 3-Chloro-4- fluoronitrobenzene (5.02 g, 28.60 mmol) in a round bottom flask was cooled to 0 °C then treated with 1-methylpiperazine (9.52 mL, 85.80 mmol). The solution was warmed to room temperature and stirred overnight. Water (50 mL) was added and the precipitates were filtered, washed with water (3 x 25 mL), and air-dried to provide the title compound (WO 2011/120026, page 34) as a yellow solid. Mp: 103-105 °C. NMR (400 MHz, DMSO-ifc) δ: 8.21 (d, / = 2.7 Hz, 1H), 8.13 (dd, / = 9.0, 2.7 Hz, 1H), 7.27 (d, / = 9.0 Hz, 1H), 3.19-3.13 (m, 4H), 2.47-2.45 (m, 4H), 2.22 (s, 3H). HPLC-MS (ESI+): m/z 258.2 [35%, (M37C1+H)+], 256.2 [100%, (M35C1+H)+].
1.3 g	With potassium carbonate In dimethyl sulfoxide at 100℃; Inert atmosphere;	43.A Step A: 1-(2-Chloro-4-nitrophenyl)-4-methylpiperazine Under nitrogen protection, mix N-methylpiperazine (568mg), 2-chloro-1-fluoro-4-nitrobenzene (1.0g), potassium carbonate (3.2g) in dimethyl sulfoxide (20mL)Heat to 100°C and stir overnight.After cooling to room temperature, the liquid was partitioned between water and dichloromethane, the solvent was removed from the organic phase and then purified by silica gel column chromatography (1% MeOH/DCM) to obtain the product (1.3 g).
	at 90℃;

Reference： [1]Current Patent Assignee: GLAXOSMITHKLINE PLC - WO2011/120026, 2011, A1 Location in patent: Page/Page column 34-35
[2]Current Patent Assignee: SENTINEL ONCOLOGY - WO2021/74251, 2021, A1 Location in patent: Page/Page column 107
[3]Ravi, R.; Sivaramakrishnan, H.; Nagarajan, K. [Indian Journal of Chemistry - Section B Organic and Medicinal Chemistry, 1997, vol. 36, # 4, p. 347 - 348]
[4]Current Patent Assignee: H. LEE MOFFITT CANCER CENTER & RESEARCH INSTITUTE - WO2016/22460, 2016, A1 Location in patent: Page/Page column 137
[5]Current Patent Assignee: H. LEE MOFFITT CANCER CENTER & RESEARCH INSTITUTE - WO2017/66428, 2017, A1 Location in patent: Page/Page column 249
[6]Current Patent Assignee: SHOUYAO HOLDINGS BEIJING CO LTD - CN111718348, 2020, A Location in patent: Paragraph 0706-0712
[7]Xia, Zhenqiang; Huang, Ridong; Zhou, Xinglong; Chai, Yingying; Chen, Hai; Ma, Lingling; Yu, Quanwei; Li, Ying; Li, Weimin; He, Yang [European Journal of Medicinal Chemistry, 2021, vol. 224]

2
[ 16154-62-4 ]
[ 16154-72-6 ]

Yield	Reaction Conditions	Operation in experiment
100%	With hydrogen;platinum(IV) oxide; In methanol; for 48.0h;	[3-Chloro-4-(4-methyl-1-piperazinyl)phenyl]amine: 1-(2-chloro-4-nitrophenyl)-4- methylpiperazine (13.5 g, 52.8 mmol) was dissolved in Methanol (200 mL), and treated with platinum(IV) oxide (0.120 g, 0.528 mmol). The reaction was evacuated and back filled with H2 twice, then stirred for 48 hours under an H2 atmosphere. The crude mixture was filtered through a pad of celite, washed with MeOH, and concentrated to give the title compound as an orange solid (12 g, 100%). 1H NMR (400 MHz, METHANOL-^) delta ppm 2.35 (s, 3 H) 2.62 (br. s., 4 H) 2.95 (br. s., 4 H) 6.63 (dd, J=8.53, 2.76 Hz, 1 H) 6.75 - 6.81 (m, 1 H) 6.90 - 6.97 (m, 1 H); MS (m/z) 226 (M+H+).
98%	With platinum(IV) oxide; hydrogen; In methanol; at 20.0℃; for 5.0h;	3-Chloro-4-(4-methylpiperazin-l-yl)aniline (SG4-030): To a solution of SG4-029 (2.00 g, 7.82 mmol) in MeOH (32 niL, deoxygenated with Argon gas) was added PtC (18 mg, 0.0782 mmol). A balloon of hydrogen gas was attached to the flask via a septum cap. The mixture was stirred at room temperature for 5 h. The reaction mixture was filtered over Celite and the filtrate concentrated under reduced pressure to provide the title compound as a light yellow solid (1.741 g, 98%). NMR (400 MHz, DMSO-) delta: 6.85 (d, J= 8.5 Hz, 1H), 6.59 (d, J= 2.6 Hz, 1H), 6.45 (dd, J= 8.5, 2.6 Hz, 1H), 5.01 (s, 2H, disappeared on D2O shake), 2.81- 2.72 (m, 4H), 2.40 (brs, 4H), 2.18 (s, 3H). HPLC-MS (ESI+): m/z 228.2 [35%, (M37C1+H)+], 226.2 [100%, (M35C1+H)+].
98%	With platinum(IV) oxide; hydrogen; In methanol; at 20.0℃; for 5.0h;Inert atmosphere;	To a solution of SG4-029 (2.00 g, 7.82 mmol) in MeOH (32 mL, deoxygenated with Argon gas) was added PtC (18 mg, 0.0782 mmol). A balloon of hydrogen gas was attached to the flask via a septum cap. The mixture was stirred at room temperature for 5 h. The reaction mixture was filtered over Celite and the filtrate concentrated under reduced pressure to provide the title compound as a light yellow solid (1.741 g, 98%). NMR (400 MHz, DMSO-ifc) delta: 6.85 (d, J = 8.5 Hz, 1H), 6.59 (d, / = 2.6 Hz, 1H), 6.45 (dd, / = 8.5, 2.6 Hz, 1H), 5.01 (s, 2H, disappeared on D20 shake), 2.81- 2.72 (m, 4H), 2.40 (brs, 4H), 2.18 (s, 3H). HPLC-MS (ESI+): m/z 228.2 [35%, (M37C1+H)+], 226.2 [100%, (M35C1+H)+].

Reference： [1]Patent: WO2011/120026,2011,A1 .Location in patent: Page/Page column 35
[2]Patent: WO2016/22460,2016,A1 .Location in patent: Page/Page column 138
[3]Patent: WO2017/66428,2017,A1 .Location in patent: Page/Page column 250

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Ghs Precautionary Statements

Precautionary Statements-General
Code	Phrase
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P103	Read label before use
Prevention
Code	Phrase
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P220	Keep/Store away from clothing/combustible materials.
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P222	Do not allow contact with air.
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P285	In case of inadequate ventilation wear respiratory protection.
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Code	Phrase
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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:
P370 + P380	In case of fire: Evacuate area.
P370 + P380 + P375	In case of fire: Evacuate area. Fight fire remotely due to the risk of explosion.
P371 + P380 + P375	In case of major fire and large quantities: Evacuate area. Fight fire remotely due to the risk of explosion.
Storage
Code	Phrase
P401
P402	Store in a dry place.
P403	Store in a well-ventilated place.
P404	Store in a closed container.
P405	Store locked up.
P406	Store in corrosive resistant/ container with a resistant inner liner.
P407	Maintain air gap between stacks/pallets.
P410	Protect from sunlight.
P411
P412	Do not expose to temperatures exceeding 50 oC/ 122 oF.
P413
P420	Store away from other materials.
P422
P402 + P404	Store in a dry place. Store in a closed container.
P403 + P233	Store in a well-ventilated place. Keep container tightly closed.
P403 + P235	Store in a well-ventilated place. Keep cool.
P410 + P403	Protect from sunlight. Store in a well-ventilated place.
P410 + P412	Protect from sunlight. Do not expose to temperatures exceeding 50 oC/122oF.
P411 + P235	Keep cool.
Disposal
Code	Phrase
P501	Dispose of contents/container to ...
P502	Refer to manufacturer/supplier for information on recovery/recycling

Purity	Size	Price	VIP Price	USA Stock *0-1 Day	Global Stock *5-7 Days	Quantity
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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. 16154-62-4 ] {[proInfo.proName]}

Quality Control of [ 16154-62-4 ]

Related Doc. of [ 16154-62-4 ]

Product Details of [ 16154-62-4 ]

Calculated chemistry of [ 16154-62-4 ]

Physicochemical Properties

Pharmacokinetics

Lipophilicity

Druglikeness

Water Solubility

Medicinal Chemistry

Safety of [ 16154-62-4 ]

Application In Synthesis of [ 16154-62-4 ]

[ 16154-62-4 ] Synthesis Path-Upstream 1~3

[ 16154-62-4 ] Synthesis Path-Downstream 1~2

Related Functional Groups of [ 16154-62-4 ]

Aryls

Chlorides

Nitroes

Related Parent Nucleus of [ 16154-62-4 ]

Aliphatic Heterocycles

Piperazines

Precautionary Statements-General

Prevention

Response

Storage

Disposal

Physical hazards

Health hazards

Environmental hazards

Inquiry

Related Functional Groups of
[ 16154-62-4 ]

Related Parent Nucleus of
[ 16154-62-4 ]