[ CAS No. 531-75-9 ]

Name: 531-75-9|7-Hydroxy-6-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)-2H-chromen-2-one|99%
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Quality Control of [ 531-75-9 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 531-75-9 ]

SDS Specification

Alternatived Products of [ 531-75-9 ]

Product Details of [ 531-75-9 ]

CAS No. :	531-75-9	MDL No. :	MFCD00006879
Formula :	C₁₅H₁₆O₉	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	-
M.W :	340.28 g/mol	Pubchem ID :	-
Synonyms :	1. Esculin

Calculated chemistry of [ 531-75-9 ]

Physicochemical Properties

Num. heavy atoms :	24
Num. arom. heavy atoms :	10
Fraction Csp3 :	0.4
Num. rotatable bonds :	3
Num. H-bond acceptors :	9.0
Num. H-bond donors :	5.0
Molar Refractivity :	78.65
TPSA :	149.82 Å²

Pharmacokinetics

GI absorption :	Low
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) :	-8.81 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.33
Log Po/w (XLOGP3) :	-0.61
Log Po/w (WLOGP) :	-1.32
Log Po/w (MLOGP) :	-1.48
Log Po/w (SILICOS-IT) :	-0.72
Consensus Log Po/w :	-0.56

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.68
Solubility :	7.18 mg/ml ; 0.0211 mol/l
Class :	Very soluble
Log S (Ali) :	-2.06
Solubility :	2.93 mg/ml ; 0.00862 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-0.82
Solubility :	50.9 mg/ml ; 0.15 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	4.69

Safety of [ 531-75-9 ]

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

Application In Synthesis of [ 531-75-9 ]

* 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 [ 531-75-9 ]
Downstream synthetic route of [ 531-75-9 ]

[ 531-75-9 ] Synthesis Path-Upstream 1~5

1
[ 895-61-4 ]
[ 531-75-9 ]

Reference： [1] Archiv der Pharmazie (Weinheim, Germany), 1944, vol. 282, p. 79,88
[2] Bulletin de la Societe Chimique de France, 1948, p. 476,478

2
[ 100-44-7 ]
[ 531-75-9 ]

Reference： [1] Archiv der Pharmazie (Weinheim, Germany), 1944, vol. 282, p. 79,88
[2] Bulletin de la Societe Chimique de France, 1948, p. 476,478

3
[ 34340-35-7 ]
[ 531-75-9 ]

Reference： [1] Archiv der Pharmazie (Weinheim, Germany), 1944, vol. 282, p. 79,88
[2] Bulletin de la Societe Chimique de France, 1948, p. 476,478

4
[ 572-09-8 ]
[ 531-75-9 ]

Reference： [1] Archiv der Pharmazie (Weinheim, Germany), 1944, vol. 282, p. 79,88
[2] Bulletin de la Societe Chimique de France, 1948, p. 476,478

5
[ 34340-36-8 ]
[ 531-75-9 ]

Reference： [1] Archiv der Pharmazie (Weinheim, Germany), 1944, vol. 282, p. 79,88
[2] Bulletin de la Societe Chimique de France, 1948, p. 476,478

[ 531-75-9 ] Synthesis Path-Downstream 1~58

1
[ 34340-36-8 ]
[ 531-75-9 ]

Reference： [1]Archiv der Pharmazie,1944,vol. 282,p. 79,88

2
[ 77-78-1 ]
[ 531-75-9 ]
[ 776-86-3 ]

Reference： [1]Chemistry of Natural Compounds,1984,vol. 20,p. 228
Khimiya Prirodnykh Soedinenii,1984,vol. 20,p. 246 - 247
[2]Chemistry of Natural Compounds,1983,vol. 19,p. 363 - 364
Khimiya Prirodnykh Soedinenii,1983,vol. 19,p. 384

3
[ 531-75-9 ]
[ 2280-44-6 ]

Reference： [1]Carbohydrate Research,1983,vol. 118,p. 205 - 214

4
[ 531-75-9 ]
[ 2280-44-6 ]
[ 305-01-1 ]

Reference： [1]Chemical and Pharmaceutical Bulletin,1985,vol. 33,p. 396 - 399
[2]Phytochemistry,2001,vol. 58,p. 995 - 1005
[3]European Journal of Organic Chemistry,2008,p. 745 - 752

5
[ 531-75-9 ]
[ 492-62-6 ]
[ 305-01-1 ]

Reference： [1]Journal of the Indian Chemical Society,1983,vol. 60,p. 507 - 508

6
[ 531-75-9 ]
[ 305-01-1 ]

Yield	Reaction Conditions	Operation in experiment
	With water; acetic acid; In ethanol; at 150℃; under 15201.0 Torr; for 1h;pH 2.6;Microwave irradiation; Sealed tube;	In the present embodiment, <strong>[531-75-9]esculin</strong> was subjected to microwave irradiation so as toproduce esculetin.[54] In detail, 30 mg of escuun (available from Sigma-Aldrich) was added to 0.25 mL ofa 50% ethanol solution in a I 0 mL container of a microwave irradiator (manufacturedby CEM, model no.: 908005). Next, the container was sealed and was subjected tomkrowave in·adiation at a temperature of about t50C, with a power of LOO W (at afrequency of 2,455 MHz), for 60 minutes. Following a freeze-drying process, the irradiatedresultant product was obtained. Here, a pressure applied to the subject duringthe microwave irradiation was 20 atm (Experimental group 1).[55] In addition, to investigate whether the presence of acetic acid influenced thegeneration of esculetin during the nucrowave irradiation, <strong>[531-75-9]esculin</strong> was subjected to themjcrowave irndiation in the same manner as in the reaction described above, exceptthat 0.02 mL of acetic acid was fwther added thereto. Here, the reaction mixtme had apH of 2.6 (Experimental group 2).

Reference： [1]Journal of Chemical Research, Miniprint,1988,p. 3052 - 3080
[2]Angewandte Chemie - International Edition,2006,vol. 45,p. 3534 - 3538
[3]Journal of Agricultural and Food Chemistry,2013,vol. 61,p. 931 - 938
[4]Patent: WO2014/204104,2014,A1 .Location in patent: Paragraph 52-55

7
[ 531-75-9 ]
[ 66300-99-0 ]