[ CAS No. 768-66-1 ] {[proInfo.proName]}

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Quality Control of [ 768-66-1 ]

COA NMR CNMR HPLC LC-MS

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SDS Specification

Alternatived Products of [ 768-66-1 ]

Product Citations

New phthalocyanine-hybrid glass materials for optoelectronics–photostability and temperature-dependent optical properties

Popanda, Barbara ; Grolik, Jaros?aw ; Mrozik, Anna , et al. Dyes Pigments,2024,231,112393. DOI: 10.1016/j.dyepig.2024.112393

Abstract: The organically modified silicate matrix (ORMOSIL) is the most commonly used solution for immobilization of the optically active organic compounds. The materials are characterized by much higher thermal and chemical resistance. The aim of the study was to obtain the hybrid material (in the form of thin films and gels) using the sol-gel method with covalently bound newly synthesized d-block metal phthalocyanine. The hybrid layers were prepared using the dip-coating technique. A series of the sol-gel syntheses based on various types of silicate matrix modifiers (trialkoxysilanes) and their molar ratios were prepared to obtain a photostable and durable material. The optical properties of phthalocyanine (fluorescence) with different concentration in the hybrid glass matrix were studied. Thermoluminescence of the hybrid materials were analyzed. Finally, tests of material stability under the exposure of UV at room temperature and additional under high-energy radiation were carried out with emission measurement in the ultraviolet range and in the temperature range 298–573K.

Purchased from AmBeed: 768-66-1

Product Details of [ 768-66-1 ]

CAS No. :	768-66-1	MDL No. :	MFCD00005985
Formula :	C₉H₁₉N	Boiling Point :	-
Linear Structure Formula :	HNC(CH₃)₂(CH₂)₃C(CH₃)₂	InChI Key :	RKMGAJGJIURJSJ-UHFFFAOYSA-N
M.W :	141.25	Pubchem ID :	13035
Synonyms :

Calculated chemistry of [ 768-66-1 ] Expand+

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	50.06
TPSA :	12.03 ?2

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.64 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.59
Log Po/w (XLOGP3) :	2.15
Log Po/w (WLOGP) :	1.94
Log Po/w (MLOGP) :	2.15
Log Po/w (SILICOS-IT) :	2.43
Consensus Log Po/w :	2.25

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-2.07
Solubility :	1.2 mg/ml ; 0.00851 mol/l
Class :	Soluble
Log S (Ali) :	-2.03
Solubility :	1.3 mg/ml ; 0.00923 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.82
Solubility :	0.214 mg/ml ; 0.00151 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.17

Safety of [ 768-66-1 ]

Signal Word:	Danger	Class:	3,6.1
Precautionary Statements:	P210-P301+P310+P330-P302+P352-P305+P351+P338	UN#:	1992
Hazard Statements:	H226-H301-H315-H319-H335	Packing Group:	Ⅲ
GHS Pictogram:

Application In Synthesis of [ 768-66-1 ]

* 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 [ 768-66-1 ]
Downstream synthetic route of [ 768-66-1 ]

[ 768-66-1 ] Synthesis Path-Upstream 1~5

1
[ 768-66-1 ]
[ 124-38-9 ]
[ 79-55-0 ]

Reference： [1] Chemical Communications, 2017, vol. 53, # 6, p. 1148 - 1151
[2] Chemical Communications, 2018, vol. 54, # 81, p. 11395 - 11398
[3] Chemical Communications, 2014, vol. 50, # 88, p. 13521 - 13524
[4] Angewandte Chemie - International Edition, 2015, vol. 54, # 41, p. 12116 - 12120[5] Angew. Chem., 2015, vol. 127, p. 12284 - 12288,5
[6] Angewandte Chemie - International Edition, 2015, vol. 54, # 50, p. 15207 - 15212[7] Angew. Chem., 2015, vol. 54-127, # 50, p. 15422 - 15427,6
[8] Angewandte Chemie - International Edition, 2014, vol. 53, # 45, p. 12186 - 12190[9] Angew. Chem., 2014, vol. 126, # 45, p. 12382 - 12386,5
[10] Green Chemistry, 2019, vol. 21, # 3, p. 538 - 549

2
[ 768-66-1 ]
[ 50-00-0 ]
[ 79-55-0 ]

Reference： [1] Bulletin of the Academy of Sciences of the USSR, Division of Chemical Science (English Translation), 1986, vol. 35, # 12, p. 2593[2] Izvestiya Akademii Nauk SSSR, Seriya Khimicheskaya, 1986, # 12, p. 2826 - 2827
[3] Journal of the American Chemical Society, 1958, vol. 80, p. 6699
[4] Chimia, 2015, vol. 69, # 6, p. 345 - 347

3
[ 768-66-1 ]
[ 79-55-0 ]

Reference： [1] Patent: US4208525, 1980, A,

4
[ 768-66-1 ]
[ 74-88-4 ]
[ 79-55-0 ]

Reference： [1] Journal of the American Chemical Society, 1957, vol. 79, p. 5279,5286

5
[ 768-66-1 ]
[ 1193-82-4 ]
[ 79-55-0 ]

Reference： [1] Bulletin of the Chemical Society of Japan, 1995, vol. 68, # 5, p. 1401 - 1408

[ 768-66-1 ] Synthesis Path-Downstream 1~6

1
[ 768-66-1 ]
[ 92-39-7 ]
[ 4468-57-9 ]
2-(2,2,6,6-tetramethylpiperidin-1-yl)-10H-phenothiazine [ No CAS ]
2-([3,4-dimethoxyphenyl]methyl)-10H-phenothiazine-1-carbonitrile [ No CAS ]

Reference： [1]Heterocycles,2000,vol. 53,p. 373 - 380

2
[ 768-66-1 ]
[ 461-97-2 ]
1-(3,5-dimethylphenyl)-2,2,6,6-tetramethylpiperidine [ No CAS ]

Reference： [1]European Journal of Organic Chemistry,2001,p. 3985 - 3989

3
[ 768-66-1 ]
[ 100-47-0 ]
[ 126-30-7 ]
[ 214360-47-1 ]
[ 74601-40-4 ]

Reference： [1]Organic Letters,2001,vol. 3,p. 1435 - 1437

4
[ 768-66-1 ]
[ 107819-90-9 ]
[N,N'-bis(tert-butoxycarbonyl)carboxamidino]-2,2,6,6-tetramethylpiperidine [ No CAS ]

Reference： [1]Journal of Organometallic Chemistry,2007,vol. 692,p. 545 - 549

5
[ 768-66-1 ]
[ 1095-03-0 ]
2,2,6,6-tetramethylpiperidine*triphenoxyborane [ No CAS ]

Reference： [1]Chemische Berichte,1985,vol. 118,p. 3759 - 3770

6
[ 768-66-1 ]
[ 1273-73-0 ]
[ 22385-77-9 ]
1-bromo-2-(3,5-di-t-butylphenyl)ferrocene [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
89%		A solution of 2,2,6,6-tetramethylpiperidine (2.0 mL, 12 mmol) in THF (12 mL) was treated with n-BuLi (7.5mL, 1.60 M in hexane, 12 mmol) at 0 C. After stirring for 1 h at 0 C the solution wasadded to a solution of <strong>[1273-73-0]bromoferrocene</strong> (1.32 g, 5.00 mmol) in THF (10 mL) at -78 C.After stirring for 30 min at -78 C and 3 h at -30 C the reaction mixture wastransferred to a suspension of ZnCl2 (1.36 g, 10.0 mmol) in THF (10 mL) at -78 C.Stirring was continued at -78 C for 30 min before the mixture was warmed to roomtemperature, where stirring was maintained for 30 min. To the resulting solution wasadded a solution of 1-bromo-3,5-di-t-butylbenzene (1.48 g, 5.50 mmol) and [Pd(PPh3)4](0.29 g, 0.25 mmol) in THF (10 mL). The reaction mixture was heated to 60 C for 10hours, before the reaction was quenched with a saturated aqueous ammonium chloridesolution. The reaction mixture was extracted with hexane and the combined organicphases were washed with water and dried over MgSO4. After filtration, the filtrate wasevaporated to dryness under reduced pressure and the obtained residue was purified bycolumn chromatography on silica gel (hexane) to give compound 3 (2.01 g, 4.43 mmol,89%). 3: orange solid; m.p. 87-89 C; 1H NMR (300 MHz, CDCl3) δ 1.37 (s, 18H), 4.17(s, 5H), 4.22 (t, J = 2.6 Hz, 1H), 4.43 (dd, J = 2.6, 1.4 Hz), 4.54 (dd, J = 2.6, 1.4 Hz),7.33 (t, J = 1.8 Hz, 1H), 7.55 (d, J = 1.8 Hz, 2H); 13C NMR (75 MHz, CDCl3) δ 31.6 (q),34.8 (q), 66.3 (d), 67.5 (d), 71.0 (d), 72.0 (d), 78.3 (s), 87.7 (s), 120.8 (d), 123.9 (d),135.2 (s), 149.8 (s). Anal. Calcd for C24H29BrFe: C, 63.60; H, 6.45%. Found: C, 63.84;H, 6.48%.

Reference： [1]Chemistry Letters,2014,vol. 43,p. 1464 - 1466

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P234	Keep only in original container.
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P262	Do not get in eyes, on skin, or on clothing.
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P264	Wash hands thoroughly after handling.
P265	Wash skin thouroughly after handling.
P270	Do not eat, drink or smoke when using this product.
P271	Use only outdoors or in a well-ventilated area.
P272	Contaminated work clothing should not be allowed out of the workplace.
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P281	Use personal protective equipment as required.
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P285	In case of inadequate ventilation wear respiratory protection.
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P235 + P410	Keep cool. Protect from sunlight.
Response
Code	Phrase
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P304	IF INHALED:
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P306	IF ON CLOTHING:
P307	IF exposed:
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P311	Call a POISON CENTER or doctor/physician.
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P302 + P352	IF ON SKIN: wash with plenty of soap and water.
P321
P322
P330	Rinse mouth.
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P342	If experiencing respiratory symptoms:
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P352	Wash with plenty of soap and water.
P353	Rinse skin with water/shower.
P360	Rinse immediately contaminated clothing and skin with plenty of water before removing clothes.
P361	Remove/Take off immediately all contaminated clothing.
P362	Take off contaminated clothing and wash before reuse.
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P370	In case of fire:
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P372	Explosion risk in case of fire.
P373	DO NOT fight fire when fire reaches explosives.
P374	Fight fire with normal precautions from a reasonable distance.
P376	Stop leak if safe to do so. Oxidising gases (section 2.4) 1
P377	Leaking gas fire: Do not extinguish, unless leak can be stopped safely.
P378
P380	Evacuate area.
P381	Eliminate all ignition sources if safe to do so.
P390	Absorb spillage to prevent material damage.
P391	Collect spillage. Hazardous to the aquatic environment
P301 + P310	IF SWALLOWED: Immediately call a POISON CENTER or doctor/physician.
P301 + P312	IF SWALLOWED: call a POISON CENTER or doctor/physician IF you feel unwell.
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.
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H200	Unstable explosive
H201	Explosive; mass explosion hazard
H202	Explosive; severe projection hazard
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H205	May mass explode in fire
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H401	Toxic to aquatic life
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H411	Toxic to aquatic life with long-lasting effects
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[ CAS No. 768-66-1 ] {[proInfo.proName]}

Quality Control of [ 768-66-1 ]

Related Doc. of [ 768-66-1 ]

Product Citations

Product Details of [ 768-66-1 ]

Calculated chemistry of [ 768-66-1 ] Expand+

Physicochemical Properties

Pharmacokinetics

Lipophilicity

Druglikeness

Water Solubility

Medicinal Chemistry

Safety of [ 768-66-1 ]

Application In Synthesis of [ 768-66-1 ]

[ 768-66-1 ] Synthesis Path-Upstream 1~5

[ 768-66-1 ] Synthesis Path-Downstream 1~6

Related Parent Nucleus of [ 768-66-1 ]

Piperidines

Precautionary Statements-General

Prevention

Response

Storage

Disposal

Physical hazards

Health hazards

Environmental hazards

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[ 768-66-1 ]