[ CAS No. 951382-34-6 ] {[proInfo.proName]}

Name: 951382-34-6|(2S,3R,4R,5S,6R)-2-(3-(Benzo[b]thiophen-2-ylmethyl)-4-fluorophenyl)-6-(hydroxymethyl)tetrahydro-2H-pyran-3,4,5-triol (S)-Pyrrolidine-2-carboxylic acid|98%
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SKU: A245799
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Quality Control of [ 951382-34-6 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 951382-34-6 ]

SDS Specification

Alternatived Products of [ 951382-34-6 ]

Product Details of [ 951382-34-6 ]

CAS No. :	951382-34-6	MDL No. :	MFCD27956926
Formula :	C₂₆H₃₀FNO₇S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	TUVGWWULBZIUBS-FVYIYGEMSA-N
M.W :	519.58	Pubchem ID :	57339444
Synonyms :	Ipragliflozin L-Proline

Calculated chemistry of [ 951382-34-6 ]

Physicochemical Properties

Num. heavy atoms :	36
Num. arom. heavy atoms :	15
Fraction Csp3 :	0.42
Num. rotatable bonds :	5
Num. H-bond acceptors :	9.0
Num. H-bond donors :	6.0
Molar Refractivity :	136.38
TPSA :	167.72 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) :	-9.35 cm/s

Lipophilicity

Log Po/w (iLOGP) :	4.03
Log Po/w (XLOGP3) :	0.17
Log Po/w (WLOGP) :	1.68
Log Po/w (MLOGP) :	-1.21
Log Po/w (SILICOS-IT) :	3.76
Consensus Log Po/w :	1.69

Druglikeness

Lipinski :	2.0
Ghose :	None
Veber :	1.0
Egan :	1.0
Muegge :	2.0
Bioavailability Score :	0.17

Water Solubility

Log S (ESOL) :	-3.15
Solubility :	0.371 mg/ml ; 0.000713 mol/l
Class :	Soluble
Log S (Ali) :	-3.25
Solubility :	0.292 mg/ml ; 0.000563 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.54
Solubility :	0.0149 mg/ml ; 0.0000287 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	5.25

Safety of [ 951382-34-6 ]

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 [ 951382-34-6 ]

* 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 [ 951382-34-6 ]
Downstream synthetic route of [ 951382-34-6 ]

[ 951382-34-6 ] Synthesis Path-Upstream 1~11

1
[ 761423-87-4 ]
[ 147-85-3 ]
[ 951382-34-6 ]

Yield	Reaction Conditions	Operation in experiment
99%	at 35℃; for 3 h;	In dichloromethane,24.65 g (61.02 mmol) of iglitavir and 7.02 g (61.02 mmol) of L-valine were added. Heat to 35 ° C and stir for 3 hours.After the reaction is over,Cooling the mixture,Filtration of the obtained crude solid product,Recrystallization of methanol,Obtained 31.35 g of Iglipide L-valine salt;Purity 99.8percent; yield 99percent;
83.7%	at 100℃; for 0.5 h;	A round-bottom flask was charged with compound 6 (20 g, 49.4 mmol), and filled up with ethanol (100 mL), and then L-proline (5.7 g, 1.0 equiv) and water (10 mL) were added. The mixture was stirred at 100 °C for 0.5 h. Thereafter, the reaction solution was cooled to room temperature, and crystallized to get a white solid 21.5 g. Yield 83.7percent; purity (HPLC): 99.92percent; decomposition temperature 203.3–205 °C; [α]_D²⁵ = -9.2° (c 1, acetonitrile/H2O 7:3); 1H NMR (400 MHz, CDCl3) δ 7.75 (d, J = 8.0 Hz,1H), 7.67 (d, J = 7.2 Hz, 1H), 7.45 (d, J = 7.6 Hz, 2.4 Hz, 1H),7.39–7.36 (m, 1H), 7.31–7.23 (m, 2H), 7.10 (t, J = 9.2 Hz, 1H),7.07 (s, 1H), 4.32–4.23 (m, 2H), 4.14 (d, J = 9.2 Hz, 1H),4.00–3.97 (m, 1H), 3.89 (dd, J = 12.0 Hz, 1.6 Hz, 1H), 3.71 (dd,J = 12.0 Hz, 5.2 Hz, 1H), 3.50–3.31 (m, 5H), 3.27–3.20 (m,1H), 2.35–2.26 (m, 1H), 2.17–2.09 (m, 1H), 2.01–1.94 (m, 2H);13C NMR (100 MHz, CDCl3) δ 172.6, 161.6, 159.2, 143.6,139.9, 135.9, 130.4, 127.9, 126.0, 123.8, 123.4, 122.6, 121.5,114.5, 81.5, 80.8, 78.4, 75.1, 70.5, 61.5, 45.6, 29.2, 23.7; MS(ES+) m/z: 427.16 [M + Na]+

Reference： [1] Patent: CN108276396, 2018, A, . Location in patent: Paragraph 0041; 0070; 0085; 0054; 0055
[2] Beilstein Journal of Organic Chemistry, 2017, vol. 13, p. 1064 - 1070
[3] Patent: EP2009010, 2008, A1, . Location in patent: Page/Page column 7

2
[ 1034305-17-3 ]
[ 951382-34-6 ]

Reference： [1] Beilstein Journal of Organic Chemistry, 2017, vol. 13, p. 1064 - 1070
[2] Patent: CN108276396, 2018, A,

3
[ 81058-27-7 ]
[ 951382-34-6 ]

Reference： [1] Beilstein Journal of Organic Chemistry, 2017, vol. 13, p. 1064 - 1070
[2] Beilstein Journal of Organic Chemistry, 2017, vol. 13, p. 1064 - 1070

4
[ 604-68-2 ]
[ 951382-34-6 ]