[ CAS No. 4254-14-2 ] {[proInfo.proName]}

Name: 4254-14-2|(R)-Propane-1,2-diol|98%
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SKU: A289494
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2D 3D

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Quality Control of [ 4254-14-2 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 4254-14-2 ]

SDS Specification

Alternatived Products of [ 4254-14-2 ]

Product Details of [ 4254-14-2 ]

CAS No. :	4254-14-2	MDL No. :	MFCD00066248
Formula :	C₃H₈O₂	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	DNIAPMSPPWPWGF-GSVOUGTGSA-N
M.W :	76.09	Pubchem ID :	259994
Synonyms :

Calculated chemistry of [ 4254-14-2 ]

Physicochemical Properties

Num. heavy atoms :	5
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	2.0
Molar Refractivity :	18.86
TPSA :	40.46 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) :	-7.42 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.93
Log Po/w (XLOGP3) :	-0.92
Log Po/w (WLOGP) :	-0.64
Log Po/w (MLOGP) :	-0.63
Log Po/w (SILICOS-IT) :	-0.54
Consensus Log Po/w :	-0.36

Druglikeness

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

Water Solubility

Log S (ESOL) :	0.33
Solubility :	164.0 mg/ml ; 2.16 mol/l
Class :	Highly soluble
Log S (Ali) :	0.55
Solubility :	272.0 mg/ml ; 3.58 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	0.56
Solubility :	275.0 mg/ml ; 3.61 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.18

Safety of [ 4254-14-2 ]

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P305+P351+P338	UN#:	N/A
Hazard Statements:	H319	Packing Group:	N/A
GHS Pictogram:

Application In Synthesis of [ 4254-14-2 ]

* 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 [ 4254-14-2 ]
Downstream synthetic route of [ 4254-14-2 ]

[ 4254-14-2 ] Synthesis Path-Upstream 1~2

1
[ 4254-14-2 ]
[ 105-58-8 ]
[ 16606-55-6 ]

Yield	Reaction Conditions	Operation in experiment
90%	at 105 - 110℃; for 8 h; Large scale	R - Preparation of propylene carbonate,R-1,2-propanediol was added to a glass-lined reactor(38.05 kg, 500Mol),Diethyl carbonate(70.88 kg, 600 mol) and (3.4 kg, 50 mol) of sodium ethoxide,Heated to 105-110 ° C,Reaction for 8 hours,The reaction is terminated,The unreacted diethyl carbonate was distilled off under reduced pressure,Cooled to room temperature,Filter insoluble matter,The filtrate was evaporated to remove the solvent of product R - propylene carbonate 34.24 kg,Purity ≥ 99percentThe yield was 90percent.
81.2%	With sodium methylate In ethanol at 80℃;	Example 1 Preparation of (R)-4-methyl-1,3-dioxolan-2-one To the mixture of diethyl carbonate (380 ml, 15.1 mol) and 200 g of (R)-1,2-propanediol was added 40 ml of denatured ethanol (the solution of 9 g sodium methoxide dissolved in 50 ml of anhydrous ethanol), the resulting solution was heated to 80° C., then ethanol was distilled off slowly. The reaction process was monitored by TLC, after TLC showed that only trace amount of (R)-1,2-propanediol remained or (R)-1,2-propanediol was undetectable, ethanol was distilled under vacuum by water pump at 120° C. until no ethanol dropped out. The residue was distilled under vacuum to give the title compound as a colorless transparent liquid (111 g, 81.2percent yield, purity 97percent by GC)
44.5 g	With sodium ethanolate In ethanol at 80℃;	The 1000 ml hydrogenation vessel was evacuated and then passed through nitrogen,Then add 500ml ethanol, 2g5percent Pd / C, 2.5g caustic soda, cool to -10 ,Slowly add 50g of S-glycidol,Then, hydrogen gas (about 2 atmospheres) was passed for 4 hours,To no longer consume hydrogen so far, filtered and concentrated to give 48 g of a colorless oil.

Reference： [1] Patent: CN105859781, 2016, A, . Location in patent: Paragraph 0011-0012
[2] Patent: US2010/216822, 2010, A1, . Location in patent: Page/Page column 13
[3] Tetrahedron Letters, 1998, vol. 39, # 14, p. 1853 - 1856
[4] Patent: EP1243590, 2002, A2, . Location in patent: Page 9
[5] Patent: CN102977146, 2016, B, . Location in patent: Paragraph 0016; 0021; 0023
[6] Patent: CN108358968, 2018, A, . Location in patent: Paragraph 0073; 0087-0089; 0134-0136; 0142-0144; 0150-0152

2
[ 4254-14-2 ]
[ 616-38-6 ]
[ 16606-55-6 ]

Reference： [1] European Journal of Organic Chemistry, 2018, vol. 2018, # 23, p. 2931 - 2938

[ 4254-14-2 ] Synthesis Path-Downstream 1~88

1
[ 2280-44-6 ]
[ 4254-14-2 ]

Reference： [1]Journal of Organic Chemistry,1987,vol. 52,p. 4042 - 4044

2
[ 15761-38-3 ]
[ 4254-14-2 ]
[ 124212-55-1 ]
[ 124212-40-4 ]

Reference： [1]Tetrahedron,1989,vol. 45,p. 741 - 748
[2]Tetrahedron,1989,vol. 45,p. 741 - 748

3
[ 10334-26-6 ]
[ 4254-14-2 ]
[ 134779-89-8 ]
[ 134779-88-7 ]

Reference： [1]Journal of the Chemical Society. Chemical communications,1984,p. 1600 - 1602

4
[ 131102-29-9 ]
[ 4254-14-2 ]
[ 135192-53-9 ]
C₆₅H₉₉F₅O₁₇SSi₃ [ No CAS ]
C₆₅H₉₉F₅O₁₇SSi₃ [ No CAS ]