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[ CAS No. 214209-96-8 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 214209-96-8
Chemical Structure| 214209-96-8
Chemical Structure| 214209-96-8
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Quality Control of [ 214209-96-8 ]

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Product Details of [ 214209-96-8 ]

CAS No. :214209-96-8 MDL No. :MFCD00460435
Formula : C6H5BrFNO2S Boiling Point : -
Linear Structure Formula :- InChI Key :SSONMJWGZLKCAM-UHFFFAOYSA-N
M.W : 254.08 Pubchem ID :5018756
Synonyms :

Calculated chemistry of [ 214209-96-8 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 4.0
Num. H-bond donors : 1.0
Molar Refractivity : 45.09
TPSA : 68.54 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) : -6.94 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.86
Log Po/w (XLOGP3) : 1.28
Log Po/w (WLOGP) : 2.74
Log Po/w (MLOGP) : 1.5
Log Po/w (SILICOS-IT) : 1.12
Consensus Log Po/w : 1.5

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.53
Solubility : 0.757 mg/ml ; 0.00298 mol/l
Class : Soluble
Log S (Ali) : -2.32
Solubility : 1.22 mg/ml ; 0.0048 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.1
Solubility : 0.202 mg/ml ; 0.000794 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 2.14

Safety of [ 214209-96-8 ]

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

Application In Synthesis of [ 214209-96-8 ]

* 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.

  • Downstream synthetic route of [ 214209-96-8 ]

[ 214209-96-8 ] Synthesis Path-Downstream   1~1

  • 1
  • [ 2924-09-6 ]
  • [ 214209-96-8 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1.1: hydrogenchloride; sodium nitrite; water / 0 °C 1.2: 2 h / 0 - 20 °C 2.1: ammonium hydroxide / tetrahydrofuran / 2 h / 0 - 20 °C
Multi-step reaction with 2 steps 1.1: hydrogenchloride; sodium nitrite / water / 0 °C 1.2: 1.5 h / 0 - 20 °C 2.1: ammonium hydroxide / tetrahydrofuran / 2 h / 0 °C
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