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[ CAS No. 69190-62-1 ] {[proInfo.proName]}

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Chemical Structure| 69190-62-1
Chemical Structure| 69190-62-1
Structure of 69190-62-1 * Storage: {[proInfo.prStorage]}
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Product Details of [ 69190-62-1 ]

CAS No. :69190-62-1 MDL No. :MFCD03789255
Formula : C10H21BO2 Boiling Point : -
Linear Structure Formula :- InChI Key :ZHBANXSNVFDSMK-UHFFFAOYSA-N
M.W : 184.08 Pubchem ID :2773615
Synonyms :

Calculated chemistry of [ 69190-62-1 ]

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 0
Fraction Csp3 : 1.0
Num. rotatable bonds : 3
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 57.13
TPSA : 18.46 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) : -5.26 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 3.04
Log Po/w (WLOGP) : 2.88
Log Po/w (MLOGP) : 1.52
Log Po/w (SILICOS-IT) : 1.65
Consensus Log Po/w : 1.82

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.7
Solubility : 0.369 mg/ml ; 0.002 mol/l
Class : Soluble
Log S (Ali) : -3.09
Solubility : 0.148 mg/ml ; 0.000806 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.08
Solubility : 0.153 mg/ml ; 0.00083 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.96

Safety of [ 69190-62-1 ]

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 [ 69190-62-1 ]

* 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 [ 69190-62-1 ]
  • Downstream synthetic route of [ 69190-62-1 ]

[ 69190-62-1 ] Synthesis Path-Upstream   1~20

  • 1
  • [ 109-65-9 ]
  • [ 73183-34-3 ]
  • [ 69190-62-1 ]
Reference: [1] Organic Letters, 2012, vol. 14, # 3, p. 890 - 893
[2] Organic Letters, 2016, vol. 18, # 17, p. 4440 - 4443
[3] RSC Advances, 2015, vol. 5, # 58, p. 46672 - 46676
[4] Organic and Biomolecular Chemistry, 2016, vol. 14, # 20, p. 4585 - 4589
  • 2
  • [ 280550-84-7 ]
  • [ 69190-62-1 ]
Reference: [1] Journal of the American Chemical Society, 2000, vol. 122, # 23, p. 5455 - 5463
  • 3
  • [ 109-72-8 ]
  • [ 557087-01-1 ]
  • [ 69190-62-1 ]
YieldReaction ConditionsOperation in experiment
70%
Stage #1: at 0 - 5℃; for 0.5 h; Inert atmosphere
Stage #2: at 20℃; for 2 h; Inert atmosphere
Under argon, equipped with a 100 mL reaction flask was added 500mL of tetrahydrofuran 17. lg (0 · 10 mol) PinB (DMA), the temperature of the system was reduced to 0 ~ 5 ° C, dropping 44.3ml 2 · 5Μ positive butyllithium (0 · 11 mol), stirred at 0 ~ 5 ° C for 30 minutes, warmed to room temperature, stirring was continued for 2 hours, 200mL 1Μ KH2P04 buffer was added dropwise and the reaction was quenched with 150mL ethyl acetate three times. The combined organic phase was dried over anhydrous sodium sulfate, concentrating the organic phase, 40g of n-hexane to play with the public, and filtered to give a white solid:. 12 9g, yield: 70percent, GC> 97percent. 4 NMR, nB NMR and IR spectra consistent with the standard.
Reference: [1] Patent: CN102093399, 2016, B, . Location in patent: Paragraph 0027-0028
  • 4
  • [ 76-09-5 ]
  • [ 4426-47-5 ]
  • [ 69190-62-1 ]
Reference: [1] Journal of the American Chemical Society, 2012, vol. 134, # 27, p. 11298 - 11298
[2] Chemical Communications, 2012, vol. 48, # 9, p. 1230 - 1232
[3] Bioorganic and Medicinal Chemistry Letters, 2002, vol. 12, # 21, p. 3199 - 3202
[4] Journal of the American Chemical Society, 2017, vol. 139, # 8, p. 3153 - 3160
  • 5
  • [ 590-18-1 ]
  • [ 25015-63-8 ]
  • [ 69190-62-1 ]
Reference: [1] Tetrahedron, 2004, vol. 60, # 47, p. 10695 - 10700
  • 6
  • [ 892-20-6 ]
  • [ 124215-50-5 ]
  • [ 69190-62-1 ]
Reference: [1] Journal of the American Chemical Society, 2000, vol. 122, # 23, p. 5455 - 5463
  • 7
  • [ 109-69-3 ]
  • [ 69190-62-1 ]
Reference: [1] Organometallics, 2014, vol. 33, # 21, p. 5940 - 5943
  • 8
  • [ 542-69-8 ]
  • [ 69190-62-1 ]
Reference: [1] Organometallics, 2014, vol. 33, # 21, p. 5940 - 5943
  • 9
  • [ 73183-34-3 ]
  • [ 69190-62-1 ]
Reference: [1] Organometallics, 2014, vol. 33, # 21, p. 5940 - 5943
[2] Organometallics, 2014, vol. 33, # 21, p. 5940 - 5943
[3] Organometallics, 2014, vol. 33, # 21, p. 5940 - 5943
  • 10
  • [ 76-09-5 ]
  • [ 2117-94-4 ]
  • [ 69190-62-1 ]
Reference: [1] Journal of Organic Chemistry, 1979, vol. 44, p. 1352 - 1354
  • 11
  • [ 4426-47-5 ]
  • [ 13311-54-1 ]
  • [ 69190-62-1 ]
Reference: [1] Organometallics, 1983, vol. 2, p. 230 - 236
  • 12
  • [ 25015-63-8 ]
  • [ 69190-62-1 ]
Reference: [1] Chemical Communications, 2012, vol. 48, # 38, p. 4567 - 4569
  • 13
  • [ 25015-63-8 ]
  • [ 1254256-13-7 ]
  • [ 69190-62-1 ]
Reference: [1] Organometallics, 2011, vol. 30, # 21, p. 5556 - 5559
  • 14
  • [ 25015-63-8 ]
  • [ 69190-62-1 ]
Reference: [1] Chemistry - A European Journal, 2013, vol. 19, # 8, p. 2776 - 2783
  • 15
  • [ 76-09-5 ]
  • [ 69190-62-1 ]
Reference: [1] Patent: CN102093399, 2016, B,
  • 16
  • [ 25015-63-8 ]
  • [ 69190-62-1 ]
Reference: [1] Organometallics, 2011, vol. 30, # 21, p. 5556 - 5559
  • 17
  • [ 109-72-8 ]
  • [ 61676-62-8 ]
  • [ 69190-62-1 ]
Reference: [1] Organic Process Research and Development, 2012, vol. 16, # 5, p. 1131 - 1140
  • 18
  • [ 109-65-9 ]
  • [ 69190-62-1 ]
Reference: [1] Organometallics, 2014, vol. 33, # 21, p. 5940 - 5943
  • 19
  • [ 109-72-8 ]
  • [ 66080-31-7 ]
  • [ 69190-62-1 ]
Reference: [1] Journal of Organic Chemistry, 1979, vol. 44, p. 1352 - 1354
  • 20
  • [ 25015-63-8 ]
  • [ 1254256-13-7 ]
  • [ 69190-62-1 ]
Reference: [1] Chemical Science, 2015, vol. 7, # 1, p. 628 - 641
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