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[ CAS No. 1190989-12-8 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 1190989-12-8
Chemical Structure| 1190989-12-8
Structure of 1190989-12-8 * Storage: {[proInfo.prStorage]}
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Quality Control of [ 1190989-12-8 ]

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Product Details of [ 1190989-12-8 ]

CAS No. :1190989-12-8 MDL No. :MFCD16295260
Formula : C8H7BF2O4 Boiling Point : -
Linear Structure Formula :- InChI Key :DAXRETVCZVZSNS-UHFFFAOYSA-N
M.W : 215.95 Pubchem ID :44247916
Synonyms :

Calculated chemistry of [ 1190989-12-8 ]

Physicochemical Properties

Num. heavy atoms : 15
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.12
Num. rotatable bonds : 3
Num. H-bond acceptors : 6.0
Num. H-bond donors : 2.0
Molar Refractivity : 47.46
TPSA : 66.76 Ų

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) : -6.99 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 0.88
Log Po/w (WLOGP) : 0.27
Log Po/w (MLOGP) : 1.06
Log Po/w (SILICOS-IT) : 0.04
Consensus Log Po/w : 0.45

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.83
Solubility : 3.18 mg/ml ; 0.0147 mol/l
Class : Very soluble
Log S (Ali) : -1.87
Solubility : 2.94 mg/ml ; 0.0136 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.93
Solubility : 2.53 mg/ml ; 0.0117 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.18

Safety of [ 1190989-12-8 ]

Signal Word:Warning Class:
Precautionary Statements:P261-P264-P271-P280-P302+P352-P304+P340+P312-P305+P351+P338-P332+P313-P337+P313-P362-P403+P233-P405-P501 UN#:
Hazard Statements:H315-H319-H335 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 1190989-12-8 ]

* 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 [ 1190989-12-8 ]

[ 1190989-12-8 ] Synthesis Path-Downstream   1~1

  • 1
  • 6-butyl-2-(2',4'-difluorophenyl)-(N-B)-1,3,6,2-dioxazaborocane [ No CAS ]
  • [ 616-38-6 ]
  • [ 1190989-12-8 ]
YieldReaction ConditionsOperation in experiment
83% Stage #1: 6-butyl-2-(2',4'-difluorophenyl)-(N-B)-1,3,6,2-dioxazaborocane With lithium diisopropyl amide In tetrahydrofuran at -75℃; for 0.5h; Stage #2: carbonic acid dimethyl ester In tetrahydrofuran at -75℃; for 0.5h; Stage #3: With sulfuric acid; water In tetrahydrofuran
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