Home Cart 0 Sign in  

[ CAS No. 50461-59-1 ] {[proInfo.proName]}

,{[proInfo.pro_purity]}
Cat. No.: {[proInfo.prAm]}
Chemical Structure| 50461-59-1
Chemical Structure| 50461-59-1
Structure of 50461-59-1 * Storage: {[proInfo.prStorage]}
Cart0 Add to My Favorites Add to My Favorites Bulk Inquiry Inquiry Add To Cart

Quality Control of [ 50461-59-1 ]

Related Doc. of [ 50461-59-1 ]

Alternatived Products of [ 50461-59-1 ]

Product Details of [ 50461-59-1 ]

CAS No. :50461-59-1 MDL No. :MFCD04117758
Formula : C10H14N2O Boiling Point : -
Linear Structure Formula :- InChI Key :VVJAZRLYMFLGML-UHFFFAOYSA-N
M.W : 178.23 Pubchem ID :4989167
Synonyms :

Calculated chemistry of [ 50461-59-1 ]

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.5
Num. rotatable bonds : 1
Num. H-bond acceptors : 3.0
Num. H-bond donors : 2.0
Molar Refractivity : 54.08
TPSA : 45.15 Ų

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) : -7.47 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.52
Log Po/w (XLOGP3) : -0.12
Log Po/w (WLOGP) : 0.16
Log Po/w (MLOGP) : 0.29
Log Po/w (SILICOS-IT) : 1.7
Consensus Log Po/w : 0.71

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -1.14
Solubility : 12.8 mg/ml ; 0.0716 mol/l
Class : Very soluble
Log S (Ali) : -0.37
Solubility : 75.2 mg/ml ; 0.422 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.88
Solubility : 0.237 mg/ml ; 0.00133 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.56

Safety of [ 50461-59-1 ]

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 [ 50461-59-1 ]

* 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 [ 50461-59-1 ]
  • Downstream synthetic route of [ 50461-59-1 ]

[ 50461-59-1 ] Synthesis Path-Upstream   1~4

  • 1
  • [ 188879-36-9 ]
  • [ 50461-59-1 ]
YieldReaction ConditionsOperation in experiment
81% With ammonium formate In methanol; water at 68℃; 2. A catalytic amount of 10percent Pd/C, ammonium formate solution (22.7 g in 50 ml of water) was added to a solution of stage 2 (32 g) in methanol (200 ml), and the mixture was heated overnight at 68° C. The reaction mixture was filtered off over Celite, the solvent was removed in vacuo, and the residue was washed with acetone (100 ml). Yield: 17 g (81percent)
81% With ammonium formate In methanol; water at 68℃; Stage (ii):
4-(Pyridin-3-yl)piperidin-4-ol
(Apparatus: 1 l three-necked flask with condenser) Palladium on charcoal (10percent, catalytic amount) was added to a solution of 1-benzyl-4-(pyridin-3-yl)piperidin-4-ol (32 g) in methanol (220 ml), followed by ammonium formate solution (22.7 g in 50 ml of water).
The reaction mixture was refluxed at 68° C. overnight.
Thin layer chromatography control: 20percent methanol in chloroform.
The mixture was filtered over Celite and the filtrate was concentrated in vacuo.
The residue was washed with acetone (100 ml) in order to obtain the desired compound in a pure form. Yield: 17.3 g (81percent)
81.3% With ammonium formate In methanol; water at 68℃; Reflux (ii) (Apparatus: 1-litre three-necked flask with cooler). To a solution of 1-benzyl-4-(pyridin-3-yl)piperidin-4-ol (32 g) in methanol (220 ml) there was added palladium-on-carbon (10percent, catalytic amount), followed by ammonium formate solution (22.7 g in 50 ml of water). The reaction mixture was refluxed overnight at 68° C. Monitoring by thin-layer chromatography: 20percent methanol in chloroform. The mixture was filtered over Celite, and the filtrate was concentrated in vacuo. The residue was washed with acetone (100 ml) to give the desired compound in clean form. Yield: 17.3 g (81.3percent).
81.3% With ammonium formate In methanol; water at 68℃; (Apparatus: 1-l three-necked flask with cooler) Palladium on carbon (10percent, catalytic amount) followed by ammonium formate solution (22.7 g in 50 ml water) was added to a solution of 1-benzyl-4-(pyridin-3-yl)piperidin-4-ol (32 g) in methanol (220 ml). The reaction mixture was refluxed overnight at 68° C. Analysis by thin-layer chromatography: 20percent methanol in chloroform. The mixture was filtered over celite and the filtrate concentrated to small volume under vacuum. The residue was washed with acetone (100 ml) in order to obtain the desired compound in a clean state. Yield: 17.3 g (81.3percent)

Reference: [1] Patent: US2008/249128, 2008, A1, . Location in patent: Page/Page column 47
[2] Patent: US2010/152158, 2010, A1, . Location in patent: Page/Page column 30
[3] Patent: US2010/173889, 2010, A1, . Location in patent: Page/Page column 59
[4] Patent: US2010/222324, 2010, A1, . Location in patent: Page/Page column 53
  • 2
  • [ 5382-16-1 ]
  • [ 50461-59-1 ]
Reference: [1] Patent: US5512575, 1996, A,
  • 3
  • [ 95798-23-5 ]
  • [ 50461-59-1 ]
Reference: [1] Patent: US5512575, 1996, A,
  • 4
  • [ 19099-93-5 ]
  • [ 50461-59-1 ]
Reference: [1] Patent: US5512575, 1996, A,
Same Skeleton Products
Historical Records

Related Functional Groups of
[ 50461-59-1 ]

Alcohols

Chemical Structure| 15031-77-3

[ 15031-77-3 ]

2-(Pyridin-3-yl)propan-2-ol

Similarity: 0.81

Chemical Structure| 1416354-93-2

[ 1416354-93-2 ]

(S)-2-Amino-1-(pyridin-3-yl)ethanol hydrochloride

Similarity: 0.77

Chemical Structure| 172734-32-6

[ 172734-32-6 ]

4-(Pyridin-2-yl)piperidin-4-ol dihydrochloride

Similarity: 0.74

Chemical Structure| 54656-96-1

[ 54656-96-1 ]

(S)-1-(Pyridin-4-yl)ethanol

Similarity: 0.71

Chemical Structure| 27854-88-2

[ 27854-88-2 ]

(R)-1-(Pyridin-4-yl)ethanol

Similarity: 0.71

Related Parent Nucleus of
[ 50461-59-1 ]

Pyridines

Chemical Structure| 15031-77-3

[ 15031-77-3 ]

2-(Pyridin-3-yl)propan-2-ol

Similarity: 0.81

Chemical Structure| 690261-73-5

[ 690261-73-5 ]

3-(Piperidin-4-yl)pyridine hydrochloride

Similarity: 0.80

Chemical Structure| 1416354-93-2

[ 1416354-93-2 ]

(S)-2-Amino-1-(pyridin-3-yl)ethanol hydrochloride

Similarity: 0.77

Chemical Structure| 172734-32-6

[ 172734-32-6 ]

4-(Pyridin-2-yl)piperidin-4-ol dihydrochloride

Similarity: 0.74

Chemical Structure| 581-45-3

[ 581-45-3 ]

4-(Piperidin-4-yl)pyridine

Similarity: 0.73

Piperidines

Chemical Structure| 1224895-26-4

[ 1224895-26-4 ]

1H-Spiro[furo[3,4-c]pyridine-3,4'-piperidine] hydrochloride

Similarity: 0.84

Chemical Structure| 2044706-82-1

[ 2044706-82-1 ]

3H-Spiro[furo[3,4-c]pyridine-1,4'-piperidine] hydrochloride

Similarity: 0.84

Chemical Structure| 690261-73-5

[ 690261-73-5 ]

3-(Piperidin-4-yl)pyridine hydrochloride

Similarity: 0.80

Chemical Structure| 172734-32-6

[ 172734-32-6 ]

4-(Pyridin-2-yl)piperidin-4-ol dihydrochloride

Similarity: 0.74

Chemical Structure| 581-45-3

[ 581-45-3 ]

4-(Piperidin-4-yl)pyridine

Similarity: 0.73