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[ CAS No. 1033330-27-6 ] {[proInfo.proName]}

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Chemical Structure| 1033330-27-6
Chemical Structure| 1033330-27-6
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Product Details of [ 1033330-27-6 ]

CAS No. :1033330-27-6 MDL No. :MFCD12756049
Formula : C9H6BrNO2 Boiling Point : -
Linear Structure Formula :- InChI Key :KGFZTGLQLRNJLX-UHFFFAOYSA-N
M.W : 240.05 Pubchem ID :72211789
Synonyms :

Calculated chemistry of [ 1033330-27-6 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.11
Num. rotatable bonds : 0
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 54.11
TPSA : 46.17 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) : -6.81 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.55
Log Po/w (XLOGP3) : 1.34
Log Po/w (WLOGP) : 0.88
Log Po/w (MLOGP) : 2.02
Log Po/w (SILICOS-IT) : 2.42
Consensus Log Po/w : 1.64

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.51
Solubility : 0.735 mg/ml ; 0.00306 mol/l
Class : Soluble
Log S (Ali) : -1.91
Solubility : 2.94 mg/ml ; 0.0123 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -3.92
Solubility : 0.0292 mg/ml ; 0.000122 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.74

Safety of [ 1033330-27-6 ]

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

Application In Synthesis of [ 1033330-27-6 ]

* 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 [ 1033330-27-6 ]
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