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[ CAS No. 619-42-1 ] {[proInfo.proName]}

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Chemical Structure| 619-42-1
Chemical Structure| 619-42-1
Structure of 619-42-1 * Storage: {[proInfo.prStorage]}

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Product Citations

Product Citations

Lim, Taeho ; Ryoo, Jeong Yup ; Han, Min Su DOI: PubMed ID:

Abstract: In this study, we developed a simple transition-metal-free borylation reaction of aryl bromides. Bis-boronic acid (BBA), was used, and the borylation reaction was performed using a simple procedure at a mild temperature. Under mild conditions, aryl bromides were converted to arylboronic acids directly without any deprotection steps and purified by conversion to trifluoroborate salts. The functional group tolerance was considerably high. The mechanism study suggested that this borylation reaction proceeds via a radical pathway.

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Product Details of [ 619-42-1 ]

CAS No. :619-42-1 MDL No. :MFCD00013531
Formula : C8H7BrO2 Boiling Point : No data available
Linear Structure Formula :- InChI Key :CZNGTXVOZOWWKM-UHFFFAOYSA-N
M.W : 215.04 Pubchem ID :12081
Synonyms :

Calculated chemistry of [ 619-42-1 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.12
Num. rotatable bonds : 2
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 45.42
TPSA : 26.3 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.52 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.33
Log Po/w (XLOGP3) : 2.95
Log Po/w (WLOGP) : 2.24
Log Po/w (MLOGP) : 2.67
Log Po/w (SILICOS-IT) : 2.36
Consensus Log Po/w : 2.51

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.3
Solubility : 0.107 mg/ml ; 0.000497 mol/l
Class : Soluble
Log S (Ali) : -3.16
Solubility : 0.147 mg/ml ; 0.000684 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.33
Solubility : 0.0999 mg/ml ; 0.000465 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.22

Safety of [ 619-42-1 ]

Signal Word:Warning Class:
Precautionary Statements:P261-P305+P351+P338 UN#:
Hazard Statements:H315-H319-H335 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 619-42-1 ]

* 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 [ 619-42-1 ]
  • Downstream synthetic route of [ 619-42-1 ]

[ 619-42-1 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 619-42-1 ]
  • [ 1131622-50-8 ]
Reference： [1] Patent: WO2014/8197, 2014, A1,
[2] Patent: WO2015/95767, 2015, A1,
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