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[ CAS No. 6627-51-6 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 6627-51-6
Chemical Structure| 6627-51-6
Structure of 6627-51-6 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 6627-51-6 ]

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Product Details of [ 6627-51-6 ]

CAS No. :6627-51-6 MDL No. :MFCD00045161
Formula : C7H6BrCl Boiling Point : No data available
Linear Structure Formula :- InChI Key :SDTULEXOSNNGAW-UHFFFAOYSA-N
M.W : 205.48 Pubchem ID :138789
Synonyms :

Calculated chemistry of [ 6627-51-6 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 9
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.14
Num. rotatable bonds : 0
Num. H-bond acceptors : 0.0
Num. H-bond donors : 0.0
Molar Refractivity : 44.12
TPSA : 0.0 ?2

Pharmacokinetics

GI absorption : Low
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -4.71 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.43
Log Po/w (XLOGP3) : 4.01
Log Po/w (WLOGP) : 3.41
Log Po/w (MLOGP) : 3.95
Log Po/w (SILICOS-IT) : 3.62
Consensus Log Po/w : 3.49

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -4.13
Solubility : 0.0151 mg/ml ; 0.0000735 mol/l
Class : Moderately soluble
Log S (Ali) : -3.71
Solubility : 0.0398 mg/ml ; 0.000194 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.26
Solubility : 0.0113 mg/ml ; 0.0000552 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 1.28

Safety of [ 6627-51-6 ]

Signal Word:Warning Class:
Precautionary Statements:P261-P305+P351+P338 UN#:
Hazard Statements:H315-H319-H335 Packing Group:
GHS Pictogram:
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