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Chemistry
Organic Building Blocks
Aryls
2-Bromo-4-chloro-6-(trifluoromethyl)aniline
Chemistry
Organic Building Blocks
Aryls
Amines Bromides Chlorides Fluorinated Building Blocks Trifluoromethyls Benzene Compounds

[ CAS No. 912617-74-4 ]

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 912617-74-4
Chemical Structure| 912617-74-4
Structure of 912617-74-4 * Storage: {[proInfo.prStorage]}
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Quality Control of [ 912617-74-4 ]

COA NMR CNMR HPLC LC-MS

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SDS Specification
Alternatived Products of [ 912617-74-4 ]

Product Details of [ 912617-74-4 ]

CAS No. :912617-74-4 MDL No. :MFCD08436083
Formula : C7H4BrClF3N Boiling Point : -
Linear Structure Formula :- InChI Key :BSWOSDJUIAUNLF-UHFFFAOYSA-N
M.W :274.47 g/mol Pubchem ID :16218277
Synonyms :

Calculated chemistry of [ 912617-74-4 ]

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.14
Num. rotatable bonds : 1
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 48.56
TPSA : 26.02 Ų

Pharmacokinetics

GI absorption : High
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) : -5.53 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.21
Log Po/w (XLOGP3) : 3.44
Log Po/w (WLOGP) : 4.86
Log Po/w (MLOGP) : 3.85
Log Po/w (SILICOS-IT) : 3.48
Consensus Log Po/w : 3.57

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.98
Solubility : 0.0284 mg/ml ; 0.000104 mol/l
Class : Soluble
Log S (Ali) : -3.67
Solubility : 0.059 mg/ml ; 0.000215 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.39
Solubility : 0.0111 mg/ml ; 0.0000406 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 1.74

Safety of [ 912617-74-4 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Tags: 912617-74-4 synthesis path| 912617-74-4 SDS| 912617-74-4 COA| 912617-74-4 purity| 912617-74-4 application| 912617-74-4 NMR| 912617-74-4 COA| 912617-74-4 structure

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