[ CAS No. 66612-29-1 ] {[proInfo.proName]}

Name: 66612-29-1|N-(4-Aminobutyl)-N-ethylisoluminol|98%
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Quality Control of [ 66612-29-1 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 66612-29-1 ]

SDS Specification

Alternatived Products of [ 66612-29-1 ]

Product Details of [ 66612-29-1 ]

CAS No. :	66612-29-1	MDL No. :	MFCD00010559
Formula :	C₁₄H₂₀N₄O₂	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	LEOJISUPFSWNMA-UHFFFAOYSA-N
M.W :	276.33	Pubchem ID :	196441
Synonyms :		Chemical Name :	N-(4-Aminobutyl)-N-ethylisoluminol

Calculated chemistry of [ 66612-29-1 ]

Physicochemical Properties

Num. heavy atoms :	20
Num. arom. heavy atoms :	10
Fraction Csp3 :	0.43
Num. rotatable bonds :	6
Num. H-bond acceptors :	3.0
Num. H-bond donors :	3.0
Molar Refractivity :	81.33
TPSA :	94.98 Å²

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.48 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.78
Log Po/w (XLOGP3) :	0.71
Log Po/w (WLOGP) :	0.78
Log Po/w (MLOGP) :	1.77
Log Po/w (SILICOS-IT) :	2.36
Consensus Log Po/w :	1.48

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.97
Solubility :	2.93 mg/ml ; 0.0106 mol/l
Class :	Very soluble
Log S (Ali) :	-2.28
Solubility :	1.44 mg/ml ; 0.00522 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.53
Solubility :	0.00816 mg/ml ; 0.0000295 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.44

Safety of [ 66612-29-1 ]

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P264-P280-P302+P352-P337+P313-P305+P351+P338-P362+P364-P332+P313	UN#:	N/A
Hazard Statements:	H315-H319	Packing Group:	N/A
GHS Pictogram:

Application In Synthesis of [ 66612-29-1 ]

* 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.

Downstream synthetic route of [ 66612-29-1 ]

[ 66612-29-1 ] Synthesis Path-Downstream 1~16

1
[ 1852-50-2 ]
[ 66612-29-1 ]
[ 76648-58-3 ]

Yield	Reaction Conditions	Operation in experiment
	With 1-hydroxy-pyrrolidine-2,5-dione 1.) DMF, 2.) DMF; Multistep reaction;

Reference： [1]Kohen; Kim; Barnard; Lindner [Steroids, 1980, vol. 36, # 4, p. 405 - 419]

2
[ 73819-87-1 ]
[ 66612-29-1 ]

Yield	Reaction Conditions	Operation in experiment
	With hydrazine In ethanol at 85℃; for 4h;
	With hydrazine In hydrogenchloride; ethanol	6-[N-(4-Aminobutyl)-N-ethylamino]-2,3-dihydrophthalazine-1,4-dione (11). 6-[N-(4-Aminobutyl)-N-ethylamino]-2,3-dihydrophthalazine-1,4-dione (11). A mixture of 29 g (0.072 mol) of the N-ethyl-bis-phthalimide (9), 80 ml of 95% hydrazine, and 300 ml of ethanol was refluxed for 2 hours. The reaction mixture was then cooled to room temperature and allowed to stand overnight. Evaporation under reduced pressure gave a pale yellow solid that was dried for 8 hours at 110° C. and reduced pressure of 0.1 mm Hg. The solid, amounting to 31.5 g, was stirred for 90 minutes in 150 ml of 10% hydrochloric acid and filtered. When the filtrate was neutralized with potassium hydroxide, a heavy precipitate occured which was filtered, dried, and recrystallized from aqueous dimethyl formamide to give 6.5 g of the amino-phthalazinedione (11) as a white powder, m.p. 255°-257° C. Analysis: Calculated for C14 H20 N4 O2: C, 60.85; H, 7.30; N, 20.28 Found: C, 60.67; H, 7.30; N, 20.18

Reference： [1]Karatani, Hajime [Bulletin of the Chemical Society of Japan, 1987, vol. 60, p. 2023 - 2030]
[2]Current Patent Assignee: BAYER AG - US4212805, 1980, A

3
C₂₅H₃₃NO₈ [ No CAS ]
[ 66612-29-1 ]
6-oxoestriol-6-(O-carboxymethyl)oxime-aminobutylethyl-isoluminol [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
420 mg	With sodium hydroxide In 1,4-dioxane; water at 0℃; for 3.5h;

Reference： [1]Klingler; Haupt; Postel; Knuppen [Steroids, 1983, vol. 42, # 2, p. 123 - 136]

4
[ 103335-49-5 ]
[ 66612-29-1 ]
(4aR,4bS,6aS,7S,9aS,9bS,11aR)-4a,6a-Dimethyl-2-oxo-2,4a,4b,5,6,6a,7,8,9,9a,9b,10,11,11a-tetradecahydro-1H-indeno[5,4-f]quinoline-7-carboxylic acid {4-[(1,4-dioxo-1,2,3,4-tetrahydro-phthalazin-6-yl)-ethyl-amino]-butyl}-amide [ No CAS ]

Reference： [1]Guarna, Antonio; Poletti, Angelo; Catrambone, Fernando; Danza, Giovanna; Marrucci, Alessandro; Serio, Mario; Celotti, Fabio; Martini, Luciano [Bioorganic and Medicinal Chemistry Letters, 1996, vol. 6, # 16, p. 1997 - 2002]

Yield	Reaction Conditions	Operation in experiment
	Rk. mit H2O2-Lactoperoxidase: Chemolumineszenz; Nachweisgrenze;
	Rk. mit Hypoxanthin-Xanthinoxidase: Chemolumineszenz; Nachweisgrenze;
	Rk. mit Hypochlorit-CoCl2: Chemolumineszenz; Nachweisgrenze;

	Rk. mit Persulfat: Chemolumineszenz; Nachweisgrenze;
	Rk. mit H2O2-Haematin: Chemolumineszenz; Nachweisgrenze;

6
N-methyl-4-N-<4-(N-phthalimide)butyl>aminophthalimide [ No CAS ]
[ 66612-29-1 ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 2 steps 1: 1 h / 140 °C 2: hydrazine / ethanol / 4 h / 85 °C

Reference： [1]Karatani, Hajime [Bulletin of the Chemical Society of Japan, 1987, vol. 60, p. 2023 - 2030]

7
[ 66612-29-1 ]
[ 66612-32-6 ]

Yield	Reaction Conditions	Operation in experiment
53%		6-[N-(6-Aminohexyl)-N-ethylamino]-2,3-dihydrophthalazine-1,4-dione (12). 6-[N-(6-Aminohexyl)-N-ethylamino]-2,3-dihydrophthalazine-1,4-dione (12). This compound was prepared from the N-ethyl-bis-phthalimide (10) in the same manner as for (11). Recrystallization from water gave a 53% yield of amino-phthalazinedione (12) as a white powder, m.p. 170° C. Analysis: Calculated for C16 H24 N4 O2: C, 63.13; H, 7.95; N, 18.41 Found: C, 62.82; H, 8.24; N, 18.74

Reference： [1]Current Patent Assignee: BAYER AG - US4212805, 1980, A

8
[ 73122-01-7 ]
[ 15715-58-9 ]
[ 66612-29-1 ]
6-{N-ethyl-N-[4-(thyroxinylamido)butyl]amino}-2,3-dihydrophthalazine-1,4-dione [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	With hydrogenchloride; 1,1'-carbonyldiimidazole In tetrahydrofuran; sodium hydroxide; ethanol	6-{N-Ethyl-N-[4-(thyroxinylamido)butyl]amino}-2,3-dihydrophthalazine-1,4-dione (13). 6-{N-Ethyl-N-[4-(thyroxinylamido)butyl]amino}-2,3-dihydrophthalazine-1,4-dione (13). A mixture of 4.36 g (5 mmol) of N-trifluoroacetylthyroxine (2), 0.8 g (5 mmol) of carbonyldiimidazole, and 50 ml of tetrahydrofuran was refluxed for 10 minutes. The solvent was removed under vacuum to leave a solid residue of the imidazolide (3). This intermediate was not characterized but was immediately combined with a suspension of 1.38 g (5 mmol) of the amino derivative (11). After stirring for 2 days at room temperature, the solvent was removed under high vacuum and the solid residue washed with 80 ml of 10% hydrochloric acid. The trifluoroacetyl blocking group was removed by dissolving 2.07 g of the crude product in 35 ml of 0.5 M sodium hydroxide. After one hour at room temperature, the solution was neutralized to pH 5.0 with concentrated hydrochloric acid. A precipitate formed that was washed with H2 O and dried. The dried solid was chromatographed on a column of 200 g of silica gel 60 (E. Merck, Darmstadt, West Germany) eluding with a 7:3 volume to volume (v:v) mixture of ethanol and 1 M triethylammonium bicarbonate, collecting 10 ml fractions. Fractions numbered 49 to 65 were combined and evaporated to give 680 mg of a cream-colored solid. This solid was taken up in 50 ml of 50% dimethylformamide and reprecipitated by the addition of H2 O.

Reference： [1]Current Patent Assignee: BAYER AG - US4212805, 1980, A

9
[ 7585-39-9 ]
[ 66612-29-1 ]
C₁₄H₂₀N₄O₂*3C₄₂H₇₀O₃₅ [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	With sodium hydroxide In water-d2; water at 24.84℃; Irradiation;

Reference： [1]Location in patent: experimental part Maeztu, Raquel; GonzaÌ¿lez-Gaitano, Gustavo; Tardajos, Gloria [Journal of Physical Chemistry B, 2010, vol. 114, # 32, p. 10541 - 10549]

10
[ 17465-86-0 ]
[ 66612-29-1 ]
C₁₄H₂₀N₄O₂*8C₄₈H₈₀O₄₀ [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	With sodium hydroxide In water-d2; water at 24.84℃; Irradiation;

Reference： [1]Location in patent: experimental part Maeztu, Raquel; GonzaÌ¿lez-Gaitano, Gustavo; Tardajos, Gloria [Journal of Physical Chemistry B, 2010, vol. 114, # 32, p. 10541 - 10549]

11
[ 10016-20-3 ]
[ 66612-29-1 ]
C₁₄H₂₀N₄O₂*14C₃₆H₆₀O₃₀ [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	With sodium hydroxide In water-d2; water at 24.84℃; Irradiation;

Reference： [1]Location in patent: experimental part Maeztu, Raquel; GonzaÌ¿lez-Gaitano, Gustavo; Tardajos, Gloria [Journal of Physical Chemistry B, 2010, vol. 114, # 32, p. 10541 - 10549]

12
[ 108-55-4 ]
[ 66612-29-1 ]
[ 1359139-56-2 ]

Yield	Reaction Conditions	Operation in experiment
45%	Stage #1: glutaric anhydride,; 6-[N-(4-Aminobutyl)-N-ethylamino]-2,3-dihydrophthalazine-1,4-dione In dimethyl sulfoxide at 20 - 37℃; Darkness; Stage #2: With 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride In dimethyl sulfoxide at 20℃; Darkness;	a solution of ABEI (250 mg, 0.9 mmol, 1 eq) and glutaric anhydride (103 mg, 0.9 mmol, 1 eq) in 10 mL of DMSO was stirred at 37 +/- 5°C until it became homogeneous (about 5-10 minutes), then stirred at room temperature protected from light for an additional 30 - 60 minutes. EDC (260 mg, 1.5 eq) was added and the resulting mixture was stirred overnight at room temperature, protected from light. After this time LCMS analysis (Analytical C18 Column 2.1 x 50 mm, PDA @ 322 nm, m/z = 373 Es+) revealed product formation > 65%. The ABEI-glutarate reaction mixture was added rapidly by dropper pipette to a 500 mL Erlenmeyer flask containing 300 mL of vigorously stirring ethyl acetate and mixed for 20. The mixture was then transferred to a 500 mL separatory funnel and washed with 75 mL of saturated sodium chloride solution. The organic layer was further washed with deionized water (25 mL x 2) and dried with Na2S04. The solvent was evaporated using a rotary evaporator with a water bath temperature of 55°C to 65°C. Compound la was purified by crystallization from MeOH and the collected solids were dried under a stream of nitrogen in a heating block set at 50°C and lyophilized overnight. Compound la, obtained in 45 % yield, was identical by HPLC, PDA and mass spectral characterization to the compound obtained by procedure A.

Reference： [1]Current Patent Assignee: DIASORIN - WO2012/66003, 2012, A1 Location in patent: Page/Page column 15

13
[ 62-46-4 ]
[ 66612-29-1 ]
[ 462-20-4 ]
C₁₄H₂₀N₂O₄ [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	With sodium hydroxide In ethanol

Reference： [1]Zhang, Hongli; Liu, Mengxiao; Huang, Guangming; Yu, Yuqi; Shen, Wen; Cui, Hua [Journal of Materials Chemistry B, 2013, vol. 1, # 7, p. 970 - 977]

14
[ 108-55-4 ]
[ 66612-29-1 ]
[ 1447010-86-7 ]

Yield	Reaction Conditions	Operation in experiment
100%	With pyridine at 50℃; for 0.333333h; Inert atmosphere;	Synthesis of compound 2 To asolution of glutaric anhydride (217 mg, 1.90 mmol, 1.75 eq) in anhydrouspyridine (15 mL), commercial N-(4-Aminobutyl)-N-ethylisoluminol (ABEI, Sigma A0156) (300 mg, 1.08 mmol, 1eq) was added under argon atmosphere. The solution waswarmed at 50 °C for 10 min, until ABEI total dissolution, then kept at thistemperature for other 10 min. After this time, TLC analysis (eluent: CHCl3/MeOH/AcOH= 7:3:0.05, UV detection at 254 nm) revealed that the reaction was complete (RfABEI = 0, Rf ABEI-glutarate = 0.56). Solvent was evaporated undervacuum and crude was purified by flash chromatography (eluent: CHCl3/MeOH/AcOH= 9:1:0.05) obtaining ABEI-glutarate 2as light yellow solid in a quantitative yield. 1H NMR(400 MHz, DMSO) δ ppm 11.45 (bs, 1H, COOH),8.31 (s, 0.3 H), 7.87 - 7.78 (m, 2H, NH,H-8), 7.16 (dd, J7,8 = 9.0 Hz, J7,5 = 2.5Hz, 1H, H-7), 7.02 (d, J5-7 = 2.5 Hz, 1H, H-5), 3.46 (q, J9,10=6.8 Hz, 2H, H-9), 3.42 - 3.32 (m, 2H, H-11), 3.08 (dd, J14, NH =12.4 Hz, J14,13 =6.3 Hz, H-14), 2.16(t, J16,17= 7.4 Hz, 2H, H-16), 2.08 (t, J18,17= 7.4 Hz, 2H,-18), 1.69 (m, 2H, H-17), 1.60 - 1.49 (m, 2H, H-12), 1.49 - 1.39(m, 2H, H-13), 1.12 (t, J10,9= 6.9 Hz, 3H, H-10). 13CNMR (100 MHz, DMSO) δ ppm 174.59, 171.59, 150.29, 127.07(C-8), 116.51 (C-6), 115.30, 103.29 (C-5), 49.36 (C-11), 44.46 (C-9), 38.11(C-14), 34.63 (C-18), 33.44 (C-16), 26.72 (C-13), 24.23 (C-12), 20.96 (C-17),11.89 (C-10). Mass analysis: m/z (ESI)391.3 [M+H]+, 389.3 [M-H]-.

Reference： [1]Palmioli, Alessandro; Crisma, Marco; Peggion, Cristina; Brusasca, Piernatale; Zanin, Davide; Dal Corso, Andrea; Ingallinella, Paolo; Peri, Francesco [Tetrahedron Letters, 2013, vol. 54, # 33, p. 4446 - 4450]

15
[ 108-55-4 ]
[ 66612-29-1 ]
[ 1447010-87-8 ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 2 steps 1: pyridine / 0.33 h / 50 °C / Inert atmosphere 2: diisopropyl-carbodiimide / N,N-dimethyl-formamide

16
[ 1200-22-2 ]
[ 66612-29-1 ]
N-(4-aminobutyl)-N-ethylisoluminol-α-lipoic acid [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
46.8%	With pyridine; 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride In ethanol at 20℃; for 10h;	1 N- (4-aminobutyl) -N-ethylisoluminol-α-lipoic acid (ABEI-LA) Α-lipoic acid (LA) (29 mg, 0.14 mmol),N- (4-aminobutyl) -N-ethylisoluminol (ABEI)(38 mg, 0.14 mmol)And 1-ethyl-3- (3-dimethylaminopropyl) carbodiimide hydrochloride (EDC) (26 mg, 0.14 mmol)Was dissolved in ethanol / 2% pyridine (100 ml)And the mixture was stirred at room temperature for 10 hours. Ethanol was distilled off under reduced pressure, and the residue was recrystallized from ethanol to give the title compound as pale yellow crystals (30 mg, yield 46.8%).

Reference： [1]Current Patent Assignee: NAGASAKI UNIVERSITY - JP2015/44756, 2015, A Location in patent: Paragraph 0027

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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. 66612-29-1 ] {[proInfo.proName]}

Quality Control of [ 66612-29-1 ]

Related Doc. of [ 66612-29-1 ]

Product Details of [ 66612-29-1 ]

Calculated chemistry of [ 66612-29-1 ]

Physicochemical Properties

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Lipophilicity

Druglikeness

Water Solubility

Medicinal Chemistry

Safety of [ 66612-29-1 ]

Application In Synthesis of [ 66612-29-1 ]

[ 66612-29-1 ] Synthesis Path-Downstream 1~16

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