[ CAS No. 147081-59-2 ] {[proInfo.proName]}

Name: 147081-59-2|(S)-tert-Butyl 3-(methylamino)pyrrolidine-1-carboxylate|97%
Brand: Ambeed
SKU: A120604
Price: 11.0 USD
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3d Animation Molecule Structure of 147081-59-2

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Quality Control of [ 147081-59-2 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 147081-59-2 ]

SDS Specification

Alternatived Products of [ 147081-59-2 ]

Product Details of [ 147081-59-2 ]

CAS No. :	147081-59-2	MDL No. :	MFCD09752962
Formula :	C₁₀H₂₀N₂O₂	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	-
M.W :	200.28	Pubchem ID :	-
Synonyms :

Calculated chemistry of [ 147081-59-2 ]

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.9
Num. rotatable bonds :	4
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	59.39
TPSA :	41.57 Å²

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.9 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.74
Log Po/w (XLOGP3) :	0.88
Log Po/w (WLOGP) :	0.83
Log Po/w (MLOGP) :	0.86
Log Po/w (SILICOS-IT) :	0.48
Consensus Log Po/w :	1.16

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.37
Solubility :	8.5 mg/ml ; 0.0424 mol/l
Class :	Very soluble
Log S (Ali) :	-1.34
Solubility :	9.21 mg/ml ; 0.046 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.44
Solubility :	7.29 mg/ml ; 0.0364 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.75

Safety of [ 147081-59-2 ]

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 [ 147081-59-2 ]

* 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 [ 147081-59-2 ]
Downstream synthetic route of [ 147081-59-2 ]

[ 147081-59-2 ] Synthesis Path-Upstream 1~5

1
[ 892390-43-1 ]
[ 147081-59-2 ]

Yield	Reaction Conditions	Operation in experiment
100%	Stage #1: With borane-THF In tetrahydrofuran at 0 - 20℃; for 18 h;	To a solution of tert-butyl (3S)-3-(formylamino)pyrrolidine-1-carboxylate (2.29g, lOJmmol) (from preparation 27), in tetrahydrofuran (35ml), stirring at O⁰C, was added a 1M solution of borane, in tetrahydrofuran (32ml, 32mmol). The reaction mixture was stirred at room temperature for 18 hours and then it was quenched with methanol (10ml), and concentrated in vacuo. The resultant white solid was redissolved in methanol (30ml) and heated to reflux for 18 hours. The solvent was evaporated in vacuo to yield the title compound as a pale yellow oil (2.45g, 12.2mmol, 100percent). EPO <DP n="45"/>¹HNMR (400MHz, CDCI₃): δ 1.45 (s, 9H), 1.47-1.77 (m, 2H), 1.71 (m, 1 H), 2.03 (m, 1 H), 2.43 (s, 3H), 3.04-3.26 (m, 1 H), 3.29-3.58 (m, 2H); LRMS m/z ELSD-APCI⁺ 201 [MH]⁺.

Reference： [1] Patent: WO2006/64336, 2006, A2, . Location in patent: Page/Page column 43-44

2
[ 127423-61-4 ]
[ 74-89-5 ]
[ 147081-59-2 ]

Yield	Reaction Conditions	Operation in experiment
85%	at 95℃; for 60 h; Sealed tube	Step 1:Mesylate 20 (1.33 g, 5 mmol) and 2 M solution of MeNH₂ in THF (25 mL, 50 mmol) were loaded to a sealed tube and aged at 95 °C for 60 h, then the reaction mixture was concentrated and the residue was purified by silica gel column chromatography to give the desired amine 38 (0.85 g, 85percent).¹H NMR (CDC1₃, 400 MHz): δ 3.58 - 3.28 (m, 3H), 3.26 - 3.02 (m, 2H), 2.43 (s, 3H), 2.08 - 1.98 (m, 1H), 1.76 - 1.63 (m, 1H), 1.45 (s, 9H).

Reference： [1] Patent: WO2011/160020, 2011, A2, . Location in patent: Page/Page column 71

3
[ 24424-99-5 ]
[ 139015-32-0 ]
[ 147081-59-2 ]

Reference： [1] Bioorganic and Medicinal Chemistry Letters, 2007, vol. 17, # 9, p. 2535 - 2539

4
[ 24424-99-5 ]
[ 147081-59-2 ]

Reference： [1] Patent: WO2011/160020, 2011, A2,

5
[ 83220-73-9 ]
[ 147081-59-2 ]

Reference： [1] Patent: WO2011/160020, 2011, A2,