Home Cart 0 Sign in  

[ CAS No. 166438-83-1 ] {[proInfo.proName]}

,{[proInfo.pro_purity]}
Cat. No.: {[proInfo.prAm]}
Chemical Structure| 166438-83-1
Chemical Structure| 166438-83-1
Structure of 166438-83-1 * Storage: {[proInfo.prStorage]}
Cart0 Add to My Favorites Add to My Favorites Bulk Inquiry Inquiry Add To Cart

Quality Control of [ 166438-83-1 ]

Related Doc. of [ 166438-83-1 ]

Alternatived Products of [ 166438-83-1 ]

Product Details of [ 166438-83-1 ]

CAS No. :166438-83-1 MDL No. :MFCD11039478
Formula : C12H16N2O3 Boiling Point : -
Linear Structure Formula :- InChI Key :GHESWKCVPRIYLS-UHFFFAOYSA-N
M.W : 236.27 Pubchem ID :18375105
Synonyms :

Calculated chemistry of [ 166438-83-1 ]

Physicochemical Properties

Num. heavy atoms : 17
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.5
Num. rotatable bonds : 3
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 70.68
TPSA : 69.29 Ų

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) : -6.37 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.83
Log Po/w (XLOGP3) : 1.93
Log Po/w (WLOGP) : 1.42
Log Po/w (MLOGP) : 0.92
Log Po/w (SILICOS-IT) : -0.24
Consensus Log Po/w : 1.17

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.58
Solubility : 0.616 mg/ml ; 0.00261 mol/l
Class : Soluble
Log S (Ali) : -3.01
Solubility : 0.231 mg/ml ; 0.000979 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.11
Solubility : 1.84 mg/ml ; 0.00778 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 1.0 alert
Brenk : 2.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.34

Safety of [ 166438-83-1 ]

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

Application In Synthesis of [ 166438-83-1 ]

* 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 [ 166438-83-1 ]
  • Downstream synthetic route of [ 166438-83-1 ]

[ 166438-83-1 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 4606-65-9 ]
  • [ 350-46-9 ]
  • [ 166438-83-1 ]
YieldReaction ConditionsOperation in experiment
75% at 100℃; for 12 h; A stirred mixture of piperidin-3-ylmethanol (2.0 g, 1.0 eq), l-fluoro-4- nitrobenzene (2.94 g, 1.2 eq), in DMSO (20 mL) in a vial was closed and the contents heated at 100°C for 12 h while monitoring by TLC. After completion of starting material, the mixture was quenched with water and extracted with EtOAc. The organic layer was dried over Na2S04> filtered and concentrated to obtain (l-(4-nitrophenyl)piperidin-3- yl)methanol as yellow solid (3.0 g, 75percent). 1H NMR (400 MHz, DMSO-d6): δ 8.08 (d, IH), 6.805 (d, IH), 3.98 (m, IH), 3.81 (d,lH), 3.64 (m, IH), 3.53 (m, IH), 3.041 (m, IH), 2.878 (m, IH), 1.838 (m, 3H), 1.621 (m, 2H), 1.294 (d, IH).
Reference: [1] Patent: WO2015/38417, 2015, A1, . Location in patent: Page/Page column 100
Same Skeleton Products
Historical Records

Related Functional Groups of
[ 166438-83-1 ]

Aryls

Chemical Structure| 6574-15-8

[ 6574-15-8 ]

1-(4-Nitrophenyl)piperidine

Similarity: 0.87

Chemical Structure| 188604-99-1

[ 188604-99-1 ]

2-(4-Methylpiperidin-1-yl)-5-nitroaniline

Similarity: 0.83

Chemical Structure| 5367-58-8

[ 5367-58-8 ]

5-Nitro-2-(piperidin-1-yl)aniline

Similarity: 0.81

Chemical Structure| 58259-34-0

[ 58259-34-0 ]

N-Butyl-4-nitroaniline

Similarity: 0.78

Chemical Structure| 2216-16-2

[ 2216-16-2 ]

N,N-Diethyl-m-nitroaniline

Similarity: 0.76

Alcohols

Chemical Structure| 5521-38-0

[ 5521-38-0 ]

2-(4-(4-Nitrophenyl)piperazin-1-yl)ethanol

Similarity: 0.75

Chemical Structure| 697306-45-9

[ 697306-45-9 ]

(1-Phenylpiperidin-4-yl)methanol

Similarity: 0.74

Chemical Structure| 142752-12-3

[ 142752-12-3 ]

1-(4-Aminophenyl)piperidin-4-ol

Similarity: 0.69

Chemical Structure| 92952-81-3

[ 92952-81-3 ]

4-((3-Hydroxypropyl)amino)-3-nitrophenol

Similarity: 0.66

Chemical Structure| 29705-38-2

[ 29705-38-2 ]

2,2'-((4-Fluoro-3-nitrophenyl)azanediyl)diethanol

Similarity: 0.63

Nitroes

Chemical Structure| 6574-15-8

[ 6574-15-8 ]

1-(4-Nitrophenyl)piperidine

Similarity: 0.87

Chemical Structure| 188604-99-1

[ 188604-99-1 ]

2-(4-Methylpiperidin-1-yl)-5-nitroaniline

Similarity: 0.83

Chemical Structure| 5367-58-8

[ 5367-58-8 ]

5-Nitro-2-(piperidin-1-yl)aniline

Similarity: 0.81

Chemical Structure| 58259-34-0

[ 58259-34-0 ]

N-Butyl-4-nitroaniline

Similarity: 0.78

Chemical Structure| 2216-16-2

[ 2216-16-2 ]

N,N-Diethyl-m-nitroaniline

Similarity: 0.76

Related Parent Nucleus of
[ 166438-83-1 ]

Piperidines

Chemical Structure| 6574-15-8

[ 6574-15-8 ]

1-(4-Nitrophenyl)piperidine

Similarity: 0.87

Chemical Structure| 188604-99-1

[ 188604-99-1 ]

2-(4-Methylpiperidin-1-yl)-5-nitroaniline

Similarity: 0.83

Chemical Structure| 5367-58-8

[ 5367-58-8 ]

5-Nitro-2-(piperidin-1-yl)aniline

Similarity: 0.81

Chemical Structure| 697306-45-9

[ 697306-45-9 ]

(1-Phenylpiperidin-4-yl)methanol

Similarity: 0.74

Chemical Structure| 38560-30-4

[ 38560-30-4 ]

1-(4-Nitrophenyl)piperidin-2-one

Similarity: 0.72