[ CAS No. 122350-59-8 ] {[proInfo.proName]}

Name: 122350-59-8|(2S,4R)-1-((9H-Fluoren-9-yl)methyl) 2-methyl 4-hydroxypyrrolidine-1,2-dicarboxylate|97%
Brand: Ambeed
SKU: A128654
Price: 15.0 USD
Availability: InStock
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2D 3D

Structure of 122350-59-8 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 122350-59-8 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 122350-59-8 ]

SDS Specification

Alternatived Products of [ 122350-59-8 ]

Product Details of [ 122350-59-8 ]

CAS No. :	122350-59-8	MDL No. :	MFCD12545917
Formula :	C₂₁H₂₁NO₅	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	AWCMBJJPVSUPSS-YJYMSZOUSA-N
M.W :	367.40	Pubchem ID :	10981426
Synonyms :

Calculated chemistry of [ 122350-59-8 ]

Physicochemical Properties

Num. heavy atoms :	27
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.33
Num. rotatable bonds :	6
Num. H-bond acceptors :	5.0
Num. H-bond donors :	1.0
Molar Refractivity :	102.16
TPSA :	76.07 Å²

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.62 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.05
Log Po/w (XLOGP3) :	2.71
Log Po/w (WLOGP) :	2.16
Log Po/w (MLOGP) :	2.19
Log Po/w (SILICOS-IT) :	2.3
Consensus Log Po/w :	2.48

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.76
Solubility :	0.0641 mg/ml ; 0.000175 mol/l
Class :	Soluble
Log S (Ali) :	-3.96
Solubility :	0.0402 mg/ml ; 0.000109 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.48
Solubility :	0.0121 mg/ml ; 0.0000328 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	4.17

Safety of [ 122350-59-8 ]

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 [ 122350-59-8 ]

* 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 [ 122350-59-8 ]
Downstream synthetic route of [ 122350-59-8 ]

[ 122350-59-8 ] Synthesis Path-Upstream 1~5

1
[ 82911-69-1 ]
[ 1499-56-5 ]
[ 122350-59-8 ]

Reference： [1] Journal of Medicinal Chemistry, 2003, vol. 46, # 12, p. 2334 - 2344

2
[ 40216-83-9 ]
[ 82911-69-1 ]
[ 122350-59-8 ]

Reference： [1] Organic Letters, 2007, vol. 9, # 21, p. 4211 - 4214

3
[ 40216-83-9 ]
[ 88744-04-1 ]
[ 122350-59-8 ]

Reference： [1] Chemistry - A European Journal, 2009, vol. 15, # 40, p. 10649 - 10657

4
[ 67-56-1 ]
[ 88050-17-3 ]
[ 122350-59-8 ]

Reference： [1] Journal of Fluorine Chemistry, 1997, vol. 82, # 2, p. 125 - 130

5
[ 122350-59-8 ]
[ 187223-15-0 ]

Reference： [1] Journal of Medicinal Chemistry, 2003, vol. 46, # 12, p. 2334 - 2344
[2] Journal of Medicinal Chemistry, 2003, vol. 46, # 12, p. 2334 - 2344

[ 122350-59-8 ] Synthesis Path-Downstream 1~64

1
[ 4291-69-4 ]
[ 122350-59-8 ]
[ 122350-60-1 ]
[ 122350-60-1 ]

Reference： [1]Tetrahedron,1988,vol. 44,p. 6131 - 6136

2
[ 122350-59-8 ]
[ 572-09-8 ]
[ 122350-61-2 ]
[ 122350-61-2 ]

Reference： [1]Tetrahedron,1988,vol. 44,p. 6131 - 6136

3
[ 67-56-1 ]
[ 88050-17-3 ]
[ 122350-59-8 ]

Reference： [1]Journal of Fluorine Chemistry,1997,vol. 82,p. 125 - 130

4
[ 122350-59-8 ]
[ 191793-73-4 ]

Reference： [1]Journal of Fluorine Chemistry,1997,vol. 82,p. 125 - 130

5
[ 122350-59-8 ]
[ 106-95-6 ]
(fluorocarbonyl-phenyl-methyl)-carbamic acid 9H-fluoren-9-ylmethyl ester [ No CAS ]
2-allyl-7-hydroxy-3-phenyl-hexahydro-pyrrolo[1,2-a]pyrazine-1,4-dione [ No CAS ]