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[ CAS No. 875846-59-6 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 875846-59-6
Chemical Structure| 875846-59-6
Chemical Structure| 875846-59-6
Structure of 875846-59-6 * Storage: {[proInfo.prStorage]}
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Product Details of [ 875846-59-6 ]

CAS No. :875846-59-6 MDL No. :MFCD06800660
Formula : C11H13BrO3 Boiling Point : -
Linear Structure Formula :- InChI Key :YXYDMAQNGIXRBA-UHFFFAOYSA-N
M.W : 273.12 Pubchem ID :17046908
Synonyms :

Calculated chemistry of [ 875846-59-6 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 15
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.36
Num. rotatable bonds : 5
Num. H-bond acceptors : 3.0
Num. H-bond donors : 0.0
Molar Refractivity : 61.53
TPSA : 35.53 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.72 cm/s

Lipophilicity

Log Po/w (iLOGP) : 3.1
Log Po/w (XLOGP3) : 3.17
Log Po/w (WLOGP) : 3.02
Log Po/w (MLOGP) : 2.92
Log Po/w (SILICOS-IT) : 3.12
Consensus Log Po/w : 3.07

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.5
Solubility : 0.0871 mg/ml ; 0.000319 mol/l
Class : Soluble
Log S (Ali) : -3.59
Solubility : 0.0707 mg/ml ; 0.000259 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.26
Solubility : 0.0149 mg/ml ; 0.0000546 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 1.91

Safety of [ 875846-59-6 ]

Signal Word:Warning Class:
Precautionary Statements:P261-P264-P270-P271-P280-P301+P312-P302+P352-P304+P340-P305+P351+P338-P330-P332+P313-P337+P313-P362-P403+P233-P405-P501 UN#:
Hazard Statements:H302-H312-H315-H319-H332-H335 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 875846-59-6 ]

* 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 [ 875846-59-6 ]

[ 875846-59-6 ] Synthesis Path-Downstream   1~4

  • 1
  • [ 37470-58-9 ]
  • [ 75-03-6 ]
  • [ 875846-59-6 ]
YieldReaction ConditionsOperation in experiment
alkal. Hydrolyse;
Geschw.-Konst. d. alkal. Hydrolyse;
Aktivierungsenergie d. alkal. Hydrolyse;
With (alkaline hydrolysis) at 25℃;

YieldReaction ConditionsOperation in experiment
at 20℃;
YieldReaction ConditionsOperation in experiment
at 25℃; Hydrolysis;
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