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[ CAS No. 1048970-17-7 ] {[proInfo.proName]}

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Chemical Structure| 1048970-17-7
Chemical Structure| 1048970-17-7
Structure of 1048970-17-7 * Storage: {[proInfo.prStorage]}
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Product Details of [ 1048970-17-7 ]

CAS No. :1048970-17-7 MDL No. :MFCD09997792
Formula : C16H30BNO4 Boiling Point : -
Linear Structure Formula :- InChI Key :IBLQMWKHENBVJE-UHFFFAOYSA-N
M.W : 311.22 Pubchem ID :43811073
Synonyms :

Calculated chemistry of [ 1048970-17-7 ]

Physicochemical Properties

Num. heavy atoms : 22
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.94
Num. rotatable bonds : 4
Num. H-bond acceptors : 4.0
Num. H-bond donors : 0.0
Molar Refractivity : 92.38
TPSA : 48.0 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : Yes
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.15 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 2.88
Log Po/w (WLOGP) : 3.1
Log Po/w (MLOGP) : 1.65
Log Po/w (SILICOS-IT) : 1.19
Consensus Log Po/w : 1.76

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.32
Solubility : 0.149 mg/ml ; 0.000479 mol/l
Class : Soluble
Log S (Ali) : -3.55
Solubility : 0.0882 mg/ml ; 0.000283 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.86
Solubility : 0.433 mg/ml ; 0.00139 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 3.26

Safety of [ 1048970-17-7 ]

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 [ 1048970-17-7 ]

* 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 [ 1048970-17-7 ]
  • Downstream synthetic route of [ 1048970-17-7 ]

[ 1048970-17-7 ] Synthesis Path-Upstream   1~15

  • 1
  • [ 1048970-17-7 ]
  • [ 91419-52-2 ]
Reference: [1] Chemical Communications, 2016, vol. 52, # 41, p. 6793 - 6796
  • 2
  • [ 1048970-17-7 ]
  • [ 180307-56-6 ]
Reference: [1] Organic Letters, 2017, vol. 19, # 10, p. 2762 - 2765
  • 3
  • [ 1048970-17-7 ]
  • [ 1198408-35-3 ]
Reference: [1] European Journal of Medicinal Chemistry, 2018, vol. 144, p. 1 - 28
  • 4
  • [ 375853-82-0 ]
  • [ 1048970-17-7 ]
YieldReaction ConditionsOperation in experiment
100% With hydrogen In methanol; ethyl acetate for 14 h; Method 4: General conditions for the reduction of tetrahydropyridines to piped dines in the presence of a boronate ester: The boronate ester is dissolved in ethyl acetate/methanol (1: 1 v/v) (0.4 M final ester concentration) after which Pd(OH)2 (0.35 equiv) is added and the reaction is allowed to stir under an atmosphere Of H2 for 14h. At this point the reaction is filtered through and concentrated in vacuo to provide the desired piperidine in quantitative yield.; Example 8: Piperidine 8 was prepared in 2 steps from compound 1 using Method 4 followed by pinacol ester deprotection using Method 2. [M-H]- = 228.2 m/z. Activity: B
Reference: [1] Patent: WO2010/118159, 2010, A1, . Location in patent: Page/Page column 64-65; 67-68
  • 5
  • [ 73183-34-3 ]
  • [ 1048970-17-7 ]
Reference: [1] ACS Catalysis, 2018, vol. 8, # 10, p. 9537 - 9542
[2] Science, 2017, vol. 357, # 6348, p. 283 - 286
  • 6
  • [ 73183-34-3 ]
  • [ 180695-79-8 ]
  • [ 1048970-17-7 ]
Reference: [1] RSC Advances, 2014, vol. 4, # 75, p. 39755 - 39758
[2] Angewandte Chemie - International Edition, 2012, vol. 51, # 2, p. 528 - 532
[3] Angewandte Chemie - International Edition, 2012, vol. 51, # 2, p. 528 - 532
[4] Advanced Synthesis and Catalysis, 2012, vol. 354, # 9, p. 1685 - 1691
[5] Angewandte Chemie - International Edition, 2014, vol. 53, # 7, p. 1799 - 1803[6] Angew. Chem., 2014, vol. 126, # 7, p. 1829 - 1834
[7] Chemical Communications, 2016, vol. 52, # 41, p. 6793 - 6796
[8] ACS Catalysis, 2016, vol. 6, # 12,
  • 7
  • [ 84358-13-4 ]
  • [ 1048970-17-7 ]
Reference: [1] Science, 2017, vol. 357, # 6348, p. 283 - 286
[2] Science, 2017, vol. 357, # 6348, p. 283 - 286
[3] Science, 2017, vol. 357, # 6348, p. 283 - 286
[4] ACS Catalysis, 2018, vol. 8, # 10, p. 9537 - 9542
  • 8
  • [ 76-09-5 ]
  • [ 13675-18-8 ]
  • [ 1048970-17-7 ]
Reference: [1] Patent: WO2018/189157, 2018, A1, . Location in patent: Page/Page column 6-7
  • 9
  • [ 180695-79-8 ]
  • [ 1048970-17-7 ]
Reference: [1] Organometallics, 2014, vol. 33, # 21, p. 5940 - 5943
  • 10
  • [ 76-09-5 ]
  • [ 13675-18-8 ]
  • [ 13826-27-2 ]
  • [ 1048970-17-7 ]
Reference: [1] Patent: WO2018/189157, 2018, A1, . Location in patent: Page/Page column 6
  • 11
  • [ 76-09-5 ]
  • [ 13826-27-2 ]
  • [ 1048970-17-7 ]
Reference: [1] Journal of the American Chemical Society, 2018, vol. 140, # 34, p. 10700 - 10704
  • 12
  • [ 109384-19-2 ]
  • [ 1048970-17-7 ]
Reference: [1] Organometallics, 2014, vol. 33, # 21, p. 5940 - 5943
  • 13
  • [ 73183-34-3 ]
  • [ 1048970-17-7 ]
Reference: [1] Organometallics, 2014, vol. 33, # 21, p. 5940 - 5943
  • 14
  • [ 87120-72-7 ]
  • [ 1048970-17-7 ]
Reference: [1] Journal of the American Chemical Society, 2018, vol. 140, # 34, p. 10700 - 10704
  • 15
  • [ 76-09-5 ]
  • [ 1048970-17-7 ]
Reference: [1] Science, 2017, vol. 357, # 6348, p. 283 - 286
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