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[ CAS No. 1083168-93-7 ] {[proInfo.proName]}

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Chemical Structure| 1083168-93-7
Chemical Structure| 1083168-93-7
Structure of 1083168-93-7 * Storage: {[proInfo.prStorage]}
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Product Details of [ 1083168-93-7 ]

CAS No. :1083168-93-7 MDL No. :MFCD11855973
Formula : C14H20BNO5 Boiling Point : -
Linear Structure Formula :- InChI Key :AAGCRUBARZVHFE-UHFFFAOYSA-N
M.W : 293.12 Pubchem ID :46739267
Synonyms :

Calculated chemistry of [ 1083168-93-7 ]

Physicochemical Properties

Num. heavy atoms : 21
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.57
Num. rotatable bonds : 4
Num. H-bond acceptors : 6.0
Num. H-bond donors : 0.0
Molar Refractivity : 78.48
TPSA : 66.88 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) : -6.67 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 2.0
Log Po/w (WLOGP) : 1.18
Log Po/w (MLOGP) : 0.57
Log Po/w (SILICOS-IT) : 1.29
Consensus Log Po/w : 1.01

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.86
Solubility : 0.4 mg/ml ; 0.00137 mol/l
Class : Soluble
Log S (Ali) : -3.03
Solubility : 0.273 mg/ml ; 0.000931 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.82
Solubility : 0.0443 mg/ml ; 0.000151 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 3.18

Safety of [ 1083168-93-7 ]

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

Application In Synthesis of [ 1083168-93-7 ]

* 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 [ 1083168-93-7 ]
  • Downstream synthetic route of [ 1083168-93-7 ]

[ 1083168-93-7 ] Synthesis Path-Upstream   1~2

  • 1
  • [ 122433-41-4 ]
  • [ 73183-34-3 ]
  • [ 1083168-93-7 ]
YieldReaction ConditionsOperation in experiment
15% With potassium acetate In N,N-dimethyl-formamide at 80℃; AH. Methyl 2-methoxy-5-(4 A5,5-tetramethyl- 1 ,3 ,2-dioxaborolan-2- <n="105"/>vDnicotinate; To a dry flask was added methyl 5-bromo-2-methoxynicotinate (0.5 g, 2.0 mmol), 4,4,4',4',5,5,5',5'-octamethyl-2,2'-bi(l,3,2-dioxaborolane) (0.61 g, 2.4 mmol), and Pd(dppf)Cl2 (82 mg, 0.10 mmol). Potassium acetate (0.6 g, 6.0 mmol) was weighed directly into the flask. The flask was then evacuated and back filled with N2. Anhydrous N,N- dimethylformamide (10.0 mL) was added and the reaction was heated at 80 0C in an oil bath overnight. The reaction mixture was evaporated to dryness. The residue was dissolved in ethyl acetate (10 mL) and washed with water (1OmL). The organics were dried over sodium sulfate and evaporated to dryness. The resulting material was purified by silica gel chromatography (eluting with 0-70percent ethyl acetate in hexanes) to yield the product (0.36 g, 72percent). ESI-MS m/z calc. 249.11, found 250.3 (MW+1)+. Retention time 1.84 minutes.
Reference: [1] Patent: WO2008/141119, 2008, A2, . Location in patent: Page/Page column 104
  • 2
  • [ 67367-26-4 ]
  • [ 73183-34-3 ]
  • [ 1083168-93-7 ]
  • [ 1246765-27-4 ]
Reference: [1] Organic and Biomolecular Chemistry, 2014, vol. 12, # 37, p. 7318 - 7327
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