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[ CAS No. 7661-23-6 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 7661-23-6
Chemical Structure| 7661-23-6
Chemical Structure| 7661-23-6
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Quality Control of [ 7661-23-6 ]

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Product Details of [ 7661-23-6 ]

CAS No. :7661-23-6 MDL No. :MFCD28246403
Formula : C9H8BrNO Boiling Point : -
Linear Structure Formula :- InChI Key :RJDIFUOAROBBQI-UHFFFAOYSA-N
M.W : 226.07 Pubchem ID :71403474
Synonyms :

Calculated chemistry of [ 7661-23-6 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.22
Num. rotatable bonds : 1
Num. H-bond acceptors : 1.0
Num. H-bond donors : 0.0
Molar Refractivity : 54.18
TPSA : 20.31 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) : -6.49 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.14
Log Po/w (XLOGP3) : 1.68
Log Po/w (WLOGP) : 1.8
Log Po/w (MLOGP) : 2.94
Log Po/w (SILICOS-IT) : 2.43
Consensus Log Po/w : 2.2

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.6
Solubility : 0.563 mg/ml ; 0.00249 mol/l
Class : Soluble
Log S (Ali) : -1.72
Solubility : 4.3 mg/ml ; 0.019 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -3.31
Solubility : 0.11 mg/ml ; 0.000488 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.25

Safety of [ 7661-23-6 ]

Signal Word:Warning Class:
Precautionary Statements:P264-P280-P302+P352-P337+P313-P305+P351+P338-P362+P364-P332+P313 UN#:
Hazard Statements:H315-H319 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 7661-23-6 ]

* 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 [ 7661-23-6 ]

[ 7661-23-6 ] Synthesis Path-Downstream   1~1

YieldReaction ConditionsOperation in experiment
Na-Verb. von Dimethylsulfoxid (hergestellt aus NaH, Dimethylsulfoxid, N2), N-<2-Brom-phenyl>-3-brom-propionamid/CH2Cl2, 8h;
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