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[ CAS No. 891270-35-2 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
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Type HazMat fee for 500 gram (Estimated)
Excepted Quantity USD 0.00
Limited Quantity USD 15-60
Inaccessible (Haz class 6.1), Domestic USD 80+
Inaccessible (Haz class 6.1), International USD 150+
Accessible (Haz class 3, 4, 5 or 8), Domestic USD 100+
Accessible (Haz class 3, 4, 5 or 8), International USD 200+
Chemical Structure| 891270-35-2
Chemical Structure| 891270-35-2
Structure of 891270-35-2 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 891270-35-2 ]

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Product Details of [ 891270-35-2 ]

CAS No. :891270-35-2 MDL No. :MFCD06739055
Formula : C9H9BN2O2 Boiling Point : No data available
Linear Structure Formula :- InChI Key :XTVMZKCCFLOJBL-UHFFFAOYSA-N
M.W : 187.99 Pubchem ID :16640552
Synonyms :

Calculated chemistry of [ 891270-35-2 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 14
Num. arom. heavy atoms : 11
Fraction Csp3 : 0.0
Num. rotatable bonds : 2
Num. H-bond acceptors : 3.0
Num. H-bond donors : 2.0
Molar Refractivity : 53.39
TPSA : 58.28 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.88 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 0.8
Log Po/w (WLOGP) : -0.45
Log Po/w (MLOGP) : 0.0
Log Po/w (SILICOS-IT) : -1.11
Consensus Log Po/w : -0.15

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.96
Solubility : 2.07 mg/ml ; 0.011 mol/l
Class : Very soluble
Log S (Ali) : -1.61
Solubility : 4.67 mg/ml ; 0.0248 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.82
Solubility : 2.85 mg/ml ; 0.0152 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.68

Safety of [ 891270-35-2 ]

Signal Word:Danger Class:8
Precautionary Statements:P261-P280-P305+P351+P338 UN#:1759
Hazard Statements:H315-H318-H335 Packing Group:Ⅲ
GHS Pictogram:

Application In Synthesis of [ 891270-35-2 ]

* 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.

  • Downstream synthetic route of [ 891270-35-2 ]

[ 891270-35-2 ] Synthesis Path-Downstream   1~1

  • 1
  • [ 121-43-7 ]
  • [ 7732-18-5 ]
  • [ 13788-92-6 ]
  • [ 891270-35-2 ]
YieldReaction ConditionsOperation in experiment
6.4 g 8.9 g (40 mmol) of Intermediate 1-A was suspended in 100 mL of tetrahydrofuran. Then, the suspension was cooled to a temperature of -78 C. 19 mL of n-BuLi (2.5 M in hexane) solution was slowly added dropwise thereto, followed by stirring at the same temperature for 1 hour. Next, 5.0 g (48 mmol) of trimethyl borate was slowly added dropwise thereto, and the temperature of the mixture was raised to room temperature. Then, the mixture was stirred for 12 more hours. Once the reaction was complete, the acidity of the reaction solution was adjusted to pH 5 using 2N HCl solution, followed by stirring for 30 minutes, and an organic layer was extracted using ethyl acetate. The extracted organic layer was washed with saturated sodium chloride aqueous solution, followed by drying over sodium sulfate. 6.4 g (34 mmol) of Intermediate 1-B from which the solvent was removed was obtained. Intermediate 1-B was used in the following reaction without further purification.
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