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[ CAS No. 556107-64-3 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 556107-64-3
Chemical Structure| 556107-64-3
Chemical Structure| 556107-64-3
Structure of 556107-64-3 * Storage: {[proInfo.prStorage]}
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Product Details of [ 556107-64-3 ]

CAS No. :556107-64-3 MDL No. :MFCD17012556
Formula : C11H6BrN Boiling Point : -
Linear Structure Formula :- InChI Key :SSGFUDSHRVEIIF-UHFFFAOYSA-N
M.W : 232.08 Pubchem ID :53485699
Synonyms :

Calculated chemistry of [ 556107-64-3 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 10
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 1.0
Num. H-bond donors : 0.0
Molar Refractivity : 56.36
TPSA : 23.79 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -4.56 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.31
Log Po/w (XLOGP3) : 4.44
Log Po/w (WLOGP) : 3.47
Log Po/w (MLOGP) : 3.17
Log Po/w (SILICOS-IT) : 3.61
Consensus Log Po/w : 3.4

Druglikeness

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

Water Solubility

Log S (ESOL) : -4.65
Solubility : 0.00525 mg/ml ; 0.0000226 mol/l
Class : Moderately soluble
Log S (Ali) : -4.66
Solubility : 0.0051 mg/ml ; 0.000022 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -5.02
Solubility : 0.00223 mg/ml ; 0.00000959 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 1.61

Safety of [ 556107-64-3 ]

Signal Word:Warning Class:
Precautionary Statements:P201-P202-P261-P264-P270-P271-P280-P302+P352-P304+P340-P308+P313-P310-P330-P361-P403+P233-P405-P501 UN#:
Hazard Statements:H315-H319 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 556107-64-3 ]

* 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 [ 556107-64-3 ]
  • Downstream synthetic route of [ 556107-64-3 ]

[ 556107-64-3 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 556107-64-3 ]
  • [ 1013-83-8 ]
Reference: [1] Chemische Berichte, 1876, vol. 9, p. 1519
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