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[ CAS No. 100949-34-6 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
3d Animation Molecule Structure of 100949-34-6
Chemical Structure| 100949-34-6
Chemical Structure| 100949-34-6
Structure of 100949-34-6 * Storage: {[proInfo.prStorage]}
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Product Details of [ 100949-34-6 ]

CAS No. :100949-34-6 MDL No. :MFCD30829031
Formula : C8H4BrClN2O Boiling Point : -
Linear Structure Formula :- InChI Key :KIFCAEBLOMLFBU-UHFFFAOYSA-N
M.W : 259.49 Pubchem ID :136677450
Synonyms :

Calculated chemistry of [ 100949-34-6 ]

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 10
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 55.07
TPSA : 45.75 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) : -6.44 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.63
Log Po/w (XLOGP3) : 2.03
Log Po/w (WLOGP) : 2.34
Log Po/w (MLOGP) : 2.43
Log Po/w (SILICOS-IT) : 3.37
Consensus Log Po/w : 2.36

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.3
Solubility : 0.131 mg/ml ; 0.000505 mol/l
Class : Soluble
Log S (Ali) : -2.62
Solubility : 0.625 mg/ml ; 0.00241 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.71
Solubility : 0.00509 mg/ml ; 0.0000196 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 1.72

Safety of [ 100949-34-6 ]

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 [ 100949-34-6 ]

* 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 [ 100949-34-6 ]
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