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[ CAS No. 1000343-13-4 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 1000343-13-4
Chemical Structure| 1000343-13-4
Chemical Structure| 1000343-13-4
Structure of 1000343-13-4 * Storage: {[proInfo.prStorage]}
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Product Details of [ 1000343-13-4 ]

CAS No. :1000343-13-4 MDL No. :MFCD09026969
Formula : C9H8BrN Boiling Point : -
Linear Structure Formula :- InChI Key :VHHRJOFNSFDEHH-UHFFFAOYSA-N
M.W : 210.07 Pubchem ID :24729241
Synonyms :

Calculated chemistry of [ 1000343-13-4 ]

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 9
Fraction Csp3 : 0.11
Num. rotatable bonds : 0
Num. H-bond acceptors : 0.0
Num. H-bond donors : 1.0
Molar Refractivity : 50.96
TPSA : 15.79 Ų

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) : -5.38 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.96
Log Po/w (XLOGP3) : 3.1
Log Po/w (WLOGP) : 3.24
Log Po/w (MLOGP) : 2.61
Log Po/w (SILICOS-IT) : 3.67
Consensus Log Po/w : 2.92

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.7
Solubility : 0.0418 mg/ml ; 0.000199 mol/l
Class : Soluble
Log S (Ali) : -3.1
Solubility : 0.167 mg/ml ; 0.000795 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.53
Solubility : 0.00621 mg/ml ; 0.0000296 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.28

Safety of [ 1000343-13-4 ]

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

Application In Synthesis of [ 1000343-13-4 ]

* 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 [ 1000343-13-4 ]
  • Downstream synthetic route of [ 1000343-13-4 ]

[ 1000343-13-4 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 6933-10-4 ]
  • [ 1000343-13-4 ]
Reference: [1] Patent: WO2017/34927, 2017, A1,
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