[ CAS No. 1441673-92-2 ] {[proInfo.proName]}

Name: 1441673-92-2|Potassium (S)-5-(tert-butoxycarbonyl)-5-azaspiro[2.4]heptane-6-carboxylate|97%
Brand: Ambeed
SKU: A101613
Price: 6.0 USD
Availability: InStock
Rating: 92 (26 reviews)

,{[proInfo.pro_purity]}

Cat. No.: {[proInfo.prAm]}

2D 3D

Structure of 1441673-92-2 * Storage: {[proInfo.prStorage]}

Cart0 Add to My Favorites Add to My Favorites Bulk Inquiry Inquiry Add To Cart

Search after Editing

* Storage: {[proInfo.prStorage]}

For Research Only 110K+ Compounds Competitive Price 1-2 Day Shipping

Quality Control of [ 1441673-92-2 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 1441673-92-2 ]

SDS Specification

Alternatived Products of [ 1441673-92-2 ]

Product Details of [ 1441673-92-2 ]

CAS No. :	1441673-92-2	MDL No. :	MFCD28385907
Formula :	C₁₂H₁₈KNO₄	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	GEBJJTWUKLHQEH-QRPNPIFTSA-M
M.W :	279.37	Pubchem ID :	91827880
Synonyms :

Calculated chemistry of [ 1441673-92-2 ]

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.83
Num. rotatable bonds :	4
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	63.66
TPSA :	69.67 Å²

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.95 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-7.48
Log Po/w (XLOGP3) :	1.48
Log Po/w (WLOGP) :	0.08
Log Po/w (MLOGP) :	1.31
Log Po/w (SILICOS-IT) :	0.76
Consensus Log Po/w :	-0.77

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.24
Solubility :	1.61 mg/ml ; 0.00575 mol/l
Class :	Soluble
Log S (Ali) :	-2.55
Solubility :	0.787 mg/ml ; 0.00282 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-0.92
Solubility :	34.0 mg/ml ; 0.122 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	3.31

Safety of [ 1441673-92-2 ]

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 [ 1441673-92-2 ]

* 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 [ 1441673-92-2 ]
Downstream synthetic route of [ 1441673-92-2 ]

[ 1441673-92-2 ] Synthesis Path-Upstream 1~4

1
[ 1129634-44-1 ]
[ 1441673-92-2 ]

Yield	Reaction Conditions	Operation in experiment
86%	With potassium <i>tert</i>-butylate In 2-methyltetrahydrofuran at 20 - 40℃; for 3.5 h;	E. Potassium Salt Formation [0237] Carboxylic acid 4 (219 g) was dissolved in 2-MeTHF (880 mL) and then the solution was heated to about 35° C. 1.0 M tBuOK solution in THF (1.05 L) was slowly added such that the internal temperature did not exceed 40° C. The slurry was agitated for about 30 minutes and then slowly cooled to about 20° C. over about 2 hours. The slurry was aged at 20° C. for 1 h and then filtered. The cake was washed with 2-MeTHF (715 mL). The solids were dried in a vacuum oven for 24 h at 40° C. The final product 10 was isolated as a white solid (212 g, 86percent). ¹H NMR (400 MHz, CDCl₃) δ 4.07 (t, J=7.3 Hz, 1H), 3.44 (d, J=10.4 Hz, 1H), 3.35 (s, 1H), 3.10 (d, J=10.4 Hz, 1H), 2.03 (dd, J=12.3, 6.9 Hz, 1H), 1.89 (dd, J=12.3, 8.0 Hz, 1H), 1.38 (s, 9H), 0.71-0.27 (m, 4H). ¹H NMR (400 MHz, d₆-DMSO, δ): 3.89 (dd, J=8.6, 4.1 Hz, 0.4H rotamer 1), 3.85 (dd, J=8.6, 4.3 Hz, 0.6H rotamer 2), 3.21-3.07 (m, 2H), 2.00-1.92 (m, 1H), 1.75-1.71 (m, 1H) 1.36 (s, 4H rotamer 1), 1.32 (s, 5H rotamer 2), 0.46-0.37 (m, 4H). ¹³C NMR (100 MHz, d₆-DMSO) δ 174.5, 174.4, 154.1, 153.4, 77.2, 76.9, 62.3, 62.0, 54.1, 53.8, 38.7, 28.4, 28.3, 20.6, 19.9, 11.8, 11.6, 10.5, 10.2.
86%	With potassium <i>tert</i>-butylate In tetrahydrofuran at 10 - 40℃; for 6 h;	At room temperature, To a solution of compound 6 (13 g, 54 mmol) in THF (90 ml) was added potassium tert-butoxide (6.7 g, 60 mmol), the temperature was raised to 40 ° C, stirred for 2 hours, slowly cooled to 10 ° C, The temperature of stirring for 4 hours, a large number of solid precipitation, suction filtration, drying, white solid 13g, yield: 86percent.

Reference： [1] Patent: US2013/324496, 2013, A1, . Location in patent: Paragraph 0236-0237
[2] Patent: CN104478791, 2017, B, . Location in patent: Paragraph 0069; 0070; 0071; 0072

2
[ 39590-81-3 ]
[ 1441673-92-2 ]

Reference： [1] Patent: US2013/324496, 2013, A1,

3
[ 83321-23-7 ]
[ 1441673-92-2 ]

Reference： [1] Patent: US2013/324496, 2013, A1,

4
[ 81469-31-0 ]
[ 1441673-92-2 ]

Reference： [1] Patent: CN104478791, 2017, B,

[ 1441673-92-2 ] Synthesis Path-Downstream 1~12

1
1-(7-bromo-9,9-difluoro-9-hydrofluoren-2-yl)-2-chloroethanone [ No CAS ]
[ 1441673-92-2 ]
(S)-6-(2-(7-bromo-9,9-difluoro-9H-fluoren-2-yl)-2-oxoethyl) 5-tert-butyl 5-azaspiro[2.4]heptane-5,6-dicarboxylate [ No CAS ]