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[ CAS No. 312-73-2 ] {[proInfo.proName]}

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Chemical Structure| 312-73-2
Chemical Structure| 312-73-2
Structure of 312-73-2 * Storage: {[proInfo.prStorage]}

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Product Details of [ 312-73-2 ]

CAS No. :312-73-2 MDL No. :MFCD00022675
Formula : C8H5F3N2 Boiling Point : No data available
Linear Structure Formula :- InChI Key :MXFMPTXDHSDMTI-UHFFFAOYSA-N
M.W : 186.13 Pubchem ID :67560
Synonyms :
Chemical Name :2-(Trifluoromethyl)-1H-benzo[d]imidazole

Calculated chemistry of [ 312-73-2 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 9
Fraction Csp3 : 0.12
Num. rotatable bonds : 1
Num. H-bond acceptors : 4.0
Num. H-bond donors : 1.0
Molar Refractivity : 41.1
TPSA : 28.68 ?2

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) : -5.41 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.29
Log Po/w (XLOGP3) : 2.85
Log Po/w (WLOGP) : 3.73
Log Po/w (MLOGP) : 2.06
Log Po/w (SILICOS-IT) : 2.98
Consensus Log Po/w : 2.58

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.24
Solubility : 0.108 mg/ml ; 0.000581 mol/l
Class : Soluble
Log S (Ali) : -3.11
Solubility : 0.144 mg/ml ; 0.000775 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.8
Solubility : 0.0296 mg/ml ; 0.000159 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.24

Safety of [ 312-73-2 ]

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