[ CAS No. 1606-85-5 ] {[proInfo.proName]}

Name: 1606-85-5|2,2-(But-2-yne-1,4-diylbis(oxy))diethanol|70% GC
Brand: Ambeed
SKU: A205689
Price: 7.0 USD
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2D 3D

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Quality Control of [ 1606-85-5 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 1606-85-5 ]

SDS Specification

Alternatived Products of [ 1606-85-5 ]

Product Details of [ 1606-85-5 ]

CAS No. :	1606-85-5	MDL No. :	MFCD00002883
Formula :	C₈H₁₄O₄	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	IXAWTPMDMPUGLV-UHFFFAOYSA-N
M.W :	174.19	Pubchem ID :	62411
Synonyms :

Calculated chemistry of [ 1606-85-5 ]

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.75
Num. rotatable bonds :	6
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	43.23
TPSA :	58.92 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) :	-8.34 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.95
Log Po/w (XLOGP3) :	-1.38
Log Po/w (WLOGP) :	-0.91
Log Po/w (MLOGP) :	-0.58
Log Po/w (SILICOS-IT) :	0.54
Consensus Log Po/w :	-0.08

Druglikeness

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

Water Solubility

Log S (ESOL) :	0.35
Solubility :	386.0 mg/ml ; 2.22 mol/l
Class :	Highly soluble
Log S (Ali) :	0.64
Solubility :	767.0 mg/ml ; 4.4 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	-0.72
Solubility :	33.3 mg/ml ; 0.191 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.46

Safety of [ 1606-85-5 ]

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302	Packing Group:	N/A
GHS Pictogram:

Application In Synthesis of [ 1606-85-5 ]

* 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 [ 1606-85-5 ]

[ 1606-85-5 ] Synthesis Path-Downstream 1~24

1
[ 64-18-6 ]
[ 1606-85-5 ]
1,4-Bis(1-hydroxyethoxy)-2-butyne diformate [ No CAS ]

Reference： [1]Journal of Organic Chemistry,1993,vol. 58,p. 7434 - 7439

3
[ 1606-85-5 ]
[ 5292-43-3 ]
[ 727729-25-1 ]

Reference： [1]Chemical Communications,2004,p. 1280 - 1281

4
[ 1606-85-5 ]
3,6,11,14-tetraoxa-8-hexadecyne-1,16-dioic acid [ No CAS ]

Reference： [1]Chemical Communications,2004,p. 1280 - 1281

5
[ 1606-85-5 ]
[ 727729-29-5 ]

Reference： [1]Chemical Communications,2004,p. 1280 - 1281

6
[ 1606-85-5 ]
2,2'-[2,3-diiodo-2-butene-1,4-diylbis(oxy)]-bis-ethanol [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
24%	With I2; Ki; In water;	Example 6 2,2'-[2,3-diiodo-2-butene-1,4-diylbis(oxy)]-bis-ethanol (9) <strong>[1606-85-5]1,4-bis-(2-hydroxyethoxy)-2-butyne</strong> (8 , 87.12 g, 0.50 mol) was added to a solution of KI (172.04 g, 1.04 mol) and I2(129.51 g, 0.51 mol) in water (1500 ml). The reaction mixture was heated under reflux for 3 hours and stirred at room temperature over night. The lower brown-black organic phase was separated and the aqueous phase was extracted with diethyl ether. The combined organic phases were evaporated and gave 289 g crude product. 7 g of the crude product were purified by preparative HPLC (RP-18 column with H2O:CH3CN = 8:2). This gave 1.7 g of 9 as a slight yellow cotton like solid in 24 % yield. MP. 79-82C. TLC on silica; EtAc:CH3CN = 1:1, Rf= 0.52. Aqueous solubility at 20C = 7.2 g/L.

Reference： [1]Patent: EP1084712,2001,A2

7
[ 1606-85-5 ]
[ 1172114-49-6 ]
[ 1200091-24-2 ]

Reference： [1]Bioorganic and Medicinal Chemistry Letters,2009,vol. 19,p. 3059 - 3062

8
[ 1606-85-5 ]
[ 1426937-78-1 ]