[ CAS No. 112-27-6 ] {[proInfo.proName]}

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Quality Control of [ 112-27-6 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 112-27-6 ]

SDS Specification

Alternatived Products of [ 112-27-6 ]

Product Citations

Heterobivalent Inhibitors of Acetyl-CoA Carboxylase: Drug Target Residence Time and Time-Dependent Antibacterial Activity

Cifone, Matthew T. ; He, YongLe ; Basu, Rajeswari , et al. J. Med. Chem.,2022,65(24):16510-16525. DOI: 10.1021/acs.jmedchem.2c01380 PubMed ID: 36459397

Abstract: The relationship between drug-target residence time and the post-antibiotic effect (PAE) provides insights into target vulnerability. To probe the vulnerability of bacterial acetyl-CoA carboxylase (ACC), a series of heterobivalent inhibitors were synthesized based on pyridopyrimidine 1 and moiramide B (3) which bind to the biotin carboxylase and carboxyltransferase ACC active sites, resp. The heterobivalent compound 17, which has a linker of 50 ?, was a tight binding inhibitor of Escherichia coli ACC (Kiapp 0.2 nM) and could be displaced from ACC by a combination of both 1 and 3 but not just by 1. In agreement with the prolonged occupancy of ACC resulting from forced proximity binding, the heterobivalent inhibitors produced a PAE in E. coli of 1-4 h in contrast to 1 and 3 in combination or alone, indicating that ACC is a vulnerable target and highlighting the utility of kinetic, time-dependent effects in the drug mechanism of action.

Purchased from AmBeed: 14542-71-3 ; 112-27-6 ; 112-27-6 ; 2615-15-8 ; 2468-56-6 ; 2834-05-1 ; 13979-81-2 ; 85141-94-2 ; 20781-06-0 ; 688744-20-9 ; 13321-75-0 ; 2092351-86-3 ; 130445-13-5

Product Details of [ 112-27-6 ]

CAS No. :	112-27-6	MDL No. :	MFCD00002880
Formula :	C₆H₁₄O₄	Boiling Point :	-
Linear Structure Formula :	HO(C₂H₄O)₃H	InChI Key :	ZIBGPFATKBEMQZ-UHFFFAOYSA-N
M.W :	150.17	Pubchem ID :	8172
Synonyms :	PROTAC Linker 25	Chemical Name :	2,2'-(Ethane-1,2-diylbis(oxy))diethanol

Calculated chemistry of [ 112-27-6 ] Expand+

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	7
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	35.45
TPSA :	58.92 ?2

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) :	-8.34 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.57
Log Po/w (XLOGP3) :	-1.59
Log Po/w (WLOGP) :	-1.0
Log Po/w (MLOGP) :	-1.13
Log Po/w (SILICOS-IT) :	0.07
Consensus Log Po/w :	-0.41

Druglikeness

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

Water Solubility

Log S (ESOL) :	0.69
Solubility :	740.0 mg/ml ; 4.93 mol/l
Class :	Highly soluble
Log S (Ali) :	0.86
Solubility :	1090.0 mg/ml ; 7.27 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	-0.62
Solubility :	35.9 mg/ml ; 0.239 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.25

Safety of [ 112-27-6 ]

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 [ 112-27-6 ]

* 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 [ 112-27-6 ]
Downstream synthetic route of [ 112-27-6 ]

[ 112-27-6 ] Synthesis Path-Upstream 1~1

1
[ 107-13-1 ]
[ 112-27-6 ]
[ 57741-46-5 ]

Reference： [1] Science China Chemistry, 2010, vol. 53, # 12, p. 2452 - 2460
[2] Journal of the American Chemical Society, 1943, vol. 65, p. 23,25[3] Journal of the American Chemical Society, 1948, vol. 70, p. 214,215
[4] Journal of the American Chemical Society, 1943, vol. 65, p. 23,25[5] Journal of the American Chemical Society, 1948, vol. 70, p. 214,215
[6] Journal of the American Chemical Society, 1943, vol. 65, p. 23,25[7] Journal of the American Chemical Society, 1948, vol. 70, p. 214,215
[8] Bulletin of the Chemical Society of Japan, 1988, vol. 61, # 7, p. 2443 - 2450
[9] Patent: US2437905, 1945, ,
[10] Patent: US2372808, 1941, ,
[11] Patent: US2401607, 1944, ,
[12] Patent: US2437905, 1945, ,
[13] Patent: US2372808, 1941, ,
[14] Patent: US2401607, 1944, ,
[15] Patent: US2437905, 1945, ,
[16] Patent: US2372808, 1941, ,
[17] Patent: US2401607, 1944, ,

Yield	Reaction Conditions	Operation in experiment
	With salicylic acid; In ethyl acetate;	The polyorthoester in this example was prepared from 3,9-di(ethylidene)-2,4,8,10-tetraoxaspiro[5,5]undecane (DETOSU), triethylene glycol (TEG), and triethyleneglycol monoglycolide (TEG-mGL). The molar ratio of the three components (DETOSU:TEG:TEG-mGL) was 65:95:5. Under rigorously anhydrous conditions, DETOSU (6.898 g, 32.5 mmol), TEG (7.133 g, 47.5 mmol) and TEG-mGL (0.521 g, 2.5 mmol) were weighed into a 250 mL round bottom flask, and the mixture dissolved in anhydrous ethyl acetate (16 mL). To this solution was added a salicylic acid solution in ethyl acetate (12 drops, 10 mg/mL) to initiate the polymerization. The solution came to a boil within a few minutes. The solution was allowed to cool to room temperature, then concentrated by rotoevaporation at 40-50 C. The flask was transferred to a vacuum oven, and dried at 40 C. for 2 hours followed by drying at 70 C. for additional 3 hours. The material was semi-solid with a molecular weight of about 4000.

Yield	Reaction Conditions	Operation in experiment
		Decaethylene glycol monomethyl ether (32). Monodispersed compound 32 was prepared from compound 31 and monodispersed triethylene glycol using the procedure described above in Example 17. Oil; Rf 0.41 (methanol:chloroform=6:10); MS m/z calc'd for C21H44O11 472.29 (M++1), found 472.29.

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Technical Information

? Appel Reaction ? Buchwald-Hartwig C-N Bond and C-O Bond Formation Reactions ? Chugaev Reaction ? Corey-Kim Oxidation ? Dess-Martin Oxidation ? Hydride Reductions ? Jones Oxidation ? Martin's Sulfurane Dehydrating Reagent ? Mitsunobu Reaction ? Moffatt Oxidation ? Nomenclature of Ethers ? Oxidation of Alcohols by DMSO ? Preparation of Alcohols ? Preparation of Amines ? Preparation of Ethers ? Reactions of Alcohols ? Reactions of Ethers ? Reactions with Organometallic Reagents ? Ritter Reaction ? Sharpless Olefin Synthesis ? Swern Oxidation

Historical Records

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[ 112-27-6 ]

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2-(2-Methoxyethoxy)ethanol

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[ 111-77-3 ]

2-(2-Methoxyethoxy)ethanol

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3,6,9,12,15-Pentaoxaheptadecane-1,17-diol

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P261	Avoid breathing dust/fume/gas/mist/vapours/spray.
P262	Do not get in eyes, on skin, or on clothing.
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P321
P322
P330	Rinse mouth.
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P337	If eye irritation persists:
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P342	If experiencing respiratory symptoms:
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P304 + P340	IF INHALED: Remove victim to fresh air and Keep at rest in a position comfortable for breathing.
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P305 + P351 + P338	IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing.
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P413
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P402 + P404	Store in a dry place. Store in a closed container.
P403 + P233	Store in a well-ventilated place. Keep container tightly closed.
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P410 + P412	Protect from sunlight. Do not expose to temperatures exceeding 50 oC/122oF.
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H200	Unstable explosive
H201	Explosive; mass explosion hazard
H202	Explosive; severe projection hazard
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H411	Toxic to aquatic life with long-lasting effects
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H420	Harms public health and the environment by destroying ozone in the upper atmosphere

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[ CAS No. 112-27-6 ] {[proInfo.proName]}

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