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[ CAS No. 90725-67-0 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 90725-67-0
Chemical Structure| 90725-67-0
Structure of 90725-67-0 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 90725-67-0 ]

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Product Details of [ 90725-67-0 ]

CAS No. :90725-67-0 MDL No. :MFCD01067741
Formula : C9H8BrNO4 Boiling Point : -
Linear Structure Formula :- InChI Key :SZOPMNBEGDCJSP-UHFFFAOYSA-N
M.W : 274.07 Pubchem ID :51057969
Synonyms :

Calculated chemistry of [ 90725-67-0 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 15
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.22
Num. rotatable bonds : 3
Num. H-bond acceptors : 4.0
Num. H-bond donors : 1.0
Molar Refractivity : 59.99
TPSA : 83.12 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.99 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.7
Log Po/w (XLOGP3) : 2.79
Log Po/w (WLOGP) : 2.66
Log Po/w (MLOGP) : 1.06
Log Po/w (SILICOS-IT) : 0.59
Consensus Log Po/w : 1.76

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.39
Solubility : 0.11 mg/ml ; 0.000403 mol/l
Class : Soluble
Log S (Ali) : -4.19
Solubility : 0.0176 mg/ml ; 0.0000643 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -2.79
Solubility : 0.439 mg/ml ; 0.0016 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 2.28

Safety of [ 90725-67-0 ]

Signal Word:Danger Class:9
Precautionary Statements:P261-P264-P270-P272-P273-P280-P301+P312+P330-P302+P352-P305+P351+P338+P310-P333+P313-P391-P501 UN#:3077
Hazard Statements:H302-H315-H317-H318-H410 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 90725-67-0 ]

* 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 [ 90725-67-0 ]
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