[ CAS No. 241819-85-2 ]

Name: 241819-85-2|tert-Butyl 2-oxo-2,3-dihydrospiro[indene-1,4'-piperidine]-1'-carboxylate|95%
Brand: Ambeed
SKU: A803361
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2D 3D

Structure of 241819-85-2 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 241819-85-2 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 241819-85-2 ]

SDS Specification

Alternatived Products of [ 241819-85-2 ]

Product Details of [ 241819-85-2 ]

CAS No. :	241819-85-2	MDL No. :	MFCD02683197
Formula :	C₁₈H₂₃NO₃	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	RCKYCACUFDHCGZ-UHFFFAOYSA-N
M.W :	301.38 g/mol	Pubchem ID :	10924619
Synonyms :

Calculated chemistry of [ 241819-85-2 ]

Physicochemical Properties

Num. heavy atoms :	22
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.56
Num. rotatable bonds :	3
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	88.82
TPSA :	46.61 Å²

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.34 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.16
Log Po/w (XLOGP3) :	2.54
Log Po/w (WLOGP) :	2.7
Log Po/w (MLOGP) :	2.58
Log Po/w (SILICOS-IT) :	3.13
Consensus Log Po/w :	2.82

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.31
Solubility :	0.147 mg/ml ; 0.000487 mol/l
Class :	Soluble
Log S (Ali) :	-3.17
Solubility :	0.206 mg/ml ; 0.000683 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.44
Solubility :	0.011 mg/ml ; 0.0000365 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	3.02

Safety of [ 241819-85-2 ]

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 [ 241819-85-2 ]

* 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 [ 241819-85-2 ]
Downstream synthetic route of [ 241819-85-2 ]

[ 241819-85-2 ] Synthesis Path-Upstream 1~9

1
[ 13292-87-0 ]
[ 137419-24-0 ]
[ 159634-59-0 ]
[ 241819-85-2 ]

Reference： [1] Patent: WO2018/172984, 2018, A1, . Location in patent: Page/Page column 80; 81

2
[ 118753-70-1 ]
[ 159634-59-0 ]
[ 241819-85-2 ]

Reference： [1] Patent: WO2018/172984, 2018, A1,

3
[ 95-13-6 ]
[ 159634-59-0 ]
[ 241819-85-2 ]

Reference： [1] Patent: WO2018/172984, 2018, A1,

4
[ 13292-87-0 ]
[ 137419-24-0 ]
[ 159634-59-0 ]
[ 241819-85-2 ]

Reference： [1] Patent: WO2018/172984, 2018, A1, . Location in patent: Page/Page column 80; 81

5
[ 189149-23-3 ]
[ 241819-85-2 ]

Reference： [1] Tetrahedron Asymmetry, 1999, vol. 10, # 9, p. 1787 - 1793

6
[ 137419-24-0 ]
[ 241819-85-2 ]

Reference： [1] Tetrahedron Asymmetry, 1999, vol. 10, # 9, p. 1787 - 1793

7
[ 241819-84-1 ]
[ 241819-85-2 ]

Reference： [1] Tetrahedron Asymmetry, 1999, vol. 10, # 9, p. 1787 - 1793

8
[ 118753-70-1 ]
[ 159634-59-0 ]
[ 241819-85-2 ]

Reference： [1] Patent: WO2018/172984, 2018, A1,

9
[ 95-13-6 ]
[ 159634-59-0 ]
[ 241819-85-2 ]

Reference： [1] Patent: WO2018/172984, 2018, A1,