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[ CAS No. 1878-68-8 ] {[proInfo.proName]}

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Chemical Structure| 1878-68-8
Chemical Structure| 1878-68-8
Structure of 1878-68-8 * Storage: {[proInfo.prStorage]}

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Product Details of [ 1878-68-8 ]

CAS No. :1878-68-8 MDL No. :MFCD00004342
Formula : C8H7BrO2 Boiling Point : -
Linear Structure Formula :- InChI Key :QOWSWEBLNVACCL-UHFFFAOYSA-N
M.W : 215.04 Pubchem ID :74654
Synonyms :

Calculated chemistry of [ 1878-68-8 ]      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 : 1.0
Molar Refractivity : 45.69
TPSA : 37.3 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) : -5.97 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.63
Log Po/w (XLOGP3) : 2.31
Log Po/w (WLOGP) : 2.08
Log Po/w (MLOGP) : 2.4
Log Po/w (SILICOS-IT) : 2.21
Consensus Log Po/w : 2.13

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 0.0
Bioavailability Score : 0.56

Water Solubility

Log S (ESOL) : -2.9
Solubility : 0.271 mg/ml ; 0.00126 mol/l
Class : Soluble
Log S (Ali) : -2.73
Solubility : 0.399 mg/ml ; 0.00186 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.04
Solubility : 0.198 mg/ml ; 0.000923 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.27

Safety of [ 1878-68-8 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 1878-68-8 ]

* 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.

  • Upstream synthesis route of [ 1878-68-8 ]
  • Downstream synthetic route of [ 1878-68-8 ]

[ 1878-68-8 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 1878-68-8 ]
  • [ 1476776-55-2 ]
Reference: [1] Patent: CN107311911, 2017, A,
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