[ CAS No. 169750-01-0 ] {[proInfo.proName]}

Name: 169750-01-0|(S)-tert-Butyl methyl(pyrrolidin-3-yl)carbamate|97%
Brand: Ambeed
SKU: A145018
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Quality Control of [ 169750-01-0 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 169750-01-0 ]

SDS Specification

Alternatived Products of [ 169750-01-0 ]

Product Details of [ 169750-01-0 ]

CAS No. :	169750-01-0	MDL No. :	MFCD08703388
Formula :	C₁₀H₂₀N₂O₂	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	XYKYUXYNQDXZTD-QMMMGPOBSA-N
M.W :	200.28	Pubchem ID :	7171888
Synonyms :

Calculated chemistry of [ 169750-01-0 ]

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) :	2.64
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 :	1.14

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 :	2.74

Safety of [ 169750-01-0 ]

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

Application In Synthesis of [ 169750-01-0 ]

* 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 [ 169750-01-0 ]
Downstream synthetic route of [ 169750-01-0 ]

[ 169750-01-0 ] Synthesis Path-Upstream 1~3

1
[ 172477-98-4 ]
[ 169750-01-0 ]

Reference： [1] Tetrahedron, 1995, vol. 51, # 42, p. 11547 - 11556
[2] Patent: US2004/9965, 2004, A1,
[3] Patent: US2006/100426, 2006, A1, . Location in patent: Page/Page column 17
[4] Patent: US2006/135764, 2006, A1, . Location in patent: Page/Page column 22
[5] Patent: US2006/100236, 2006, A1, . Location in patent: Page/Page column 19
[6] Patent: US2006/199839, 2006, A1, . Location in patent: Page/Page column 22
[7] Patent: US2006/100236, 2006, A1, . Location in patent: Page/Page column 19
[8] Patent: US2005/159423, 2005, A1, . Location in patent: Page/Page column 17

2
[ 24424-99-5 ]
[ 169750-01-0 ]

Reference： [1] Tetrahedron, 1995, vol. 51, # 42, p. 11547 - 11556

3
[ 96568-35-3 ]
[ 169750-01-0 ]

Reference： [1] Tetrahedron, 1995, vol. 51, # 42, p. 11547 - 11556

[ 169750-01-0 ] Synthesis Path-Downstream 1~14

1
[ 169750-00-9 ]
[ 169750-01-0 ]

Yield	Reaction Conditions	Operation in experiment
76%	With ammonium formate;palladium 10% on activated carbon; In ethanol; for 1.83333h;Heating / reflux;	PYNOLIDINE 6a (7.10 g, 0. 0245 mol) was combined with 10 % palladium on carbon (50 % water) (7.84 g, 0.00370 mol) and ammonium formate (9.20 g, 0.147 mol) in ethanol (300 mL) and was heated to reflux for 110 minutes. The mixture was cooled and filtered through Celite and washed with additional ethanol. The filtrate was dried with magnesium sulfate and concentrated to afford 3.70 g (76 %) of 6b as a clear gum. LC-MS 200 (MH+).
	With ammonium formate;palladium 10% on activated carbon; In ethanol; for 1.83333h;Heating / reflux;	Step 13C: To a stirred solution of (S)-(+)-3-(methylamino)-1-benzylpyrrolidine (1.54 g, 8.1 mmol) and triethylamine (2.23 mL, 16.0 mmol) in dichloromethane (30 mL) at room temperature and under an inert atmosphere, was added a solution of di- tert-butyl dicarbonate (1.86 g, 8.5 mmol) in dichloromethane (20 mL), dropwise. The solution was stirred for 2 hours then concentrated in vacuo, to afford 2.35 g of a yellow oil. This yellow oil (7.10 g, 0.0245 mol) was combined with 10 % palladium on carbon (50 % water) (7.84 g, 0:00370 mol) and ammonium formate (9.20 g, 0.147 mol) in ethanol (300 mL) and was heated to reflux for 110 minutes. The mixture was cooled and filtered through celite and washed with additional ethanol. The filtrate was dried with magnesium sulfate and concentrated to afford 3.70 g (76 %) of 13c as a clear gum. LC-MS 200 (MH+).
	With hydrogen;palladium 10% on activated carbon; In ethanol; at 20.0℃; under 760.051 Torr;	Step 2 (S)-3-[N-(t-butoxycarbonyl)-N-methylamino]pyrrolidine 0.80 g of (S)-1-benzyl-3-[N-(t-butoxycarbonyl)]-N-methylamino]pyrrolidine obtained in the step 1 was dissolved in 18 ml of ethanol, 1.10 g of 10% palladium-carbon was added, and then the mixture was hydrogenated at room'temperature under normal pressures overnight. The catalyst was removed by filtration, and the filtrate was concentrated under reduced pressure to obtain 0.42 g of the objective compound as a colorless oily product.

Reference： [1]Bioorganic and Medicinal Chemistry Letters,2006,vol. 16,p. 4922 - 4930
[2]Patent: WO2004/81005,2004,A1 .Location in patent: Page 42
[3]Patent: WO2005/103039,2005,A1 .Location in patent: Page/Page column 49
[4]Patent: EP1702917,2006,A1 .Location in patent: Page/Page column 40

2
[ 341-92-4 ]
[ 169750-01-0 ]
tert-Butyl [1-(4-aminonaphthalen-1-yl)pyrrolidin-3-yl]methylcarbamate [ No CAS ]