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[ CAS No. 1167437-28-6 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 1167437-28-6
Chemical Structure| 1167437-28-6
Structure of 1167437-28-6 * Storage: {[proInfo.prStorage]}
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Quality Control of [ 1167437-28-6 ]

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Product Details of [ 1167437-28-6 ]

CAS No. :1167437-28-6 MDL No. :MFCD12964588
Formula : C6H4BClF3NO2 Boiling Point : -
Linear Structure Formula :- InChI Key :GBNMDZQANRHEDY-UHFFFAOYSA-N
M.W : 225.36 Pubchem ID :49760478
Synonyms :

Calculated chemistry of [ 1167437-28-6 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 14
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.17
Num. rotatable bonds : 2
Num. H-bond acceptors : 6.0
Num. H-bond donors : 2.0
Molar Refractivity : 44.07
TPSA : 53.35 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.54 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 1.6
Log Po/w (WLOGP) : 1.59
Log Po/w (MLOGP) : 0.37
Log Po/w (SILICOS-IT) : 0.56
Consensus Log Po/w : 0.82

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.43
Solubility : 0.837 mg/ml ; 0.00371 mol/l
Class : Soluble
Log S (Ali) : -2.33
Solubility : 1.05 mg/ml ; 0.00466 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.43
Solubility : 0.845 mg/ml ; 0.00375 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.15

Safety of [ 1167437-28-6 ]

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-H315-H319-H335 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 1167437-28-6 ]

* 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 [ 1167437-28-6 ]

[ 1167437-28-6 ] Synthesis Path-Downstream   1~2

  • 1
  • [ 5419-55-6 ]
  • [ 52334-81-3 ]
  • 2-chloro-5-(trifluoromethyl)-3-pyridylboronic acid [ No CAS ]
  • [ 1167437-28-6 ]
YieldReaction ConditionsOperation in experiment
1: 25% 2: 42% With CH3CH2CH2CH2Li; HN(CH(CH3)2)2 In tetrahydrofuran treatment of pyridine deriv. with butyllithium and amine deriv. in THF at -78°C for 2 h, treatment with borate deriv. at -78°C for0.5 h, treatment with water and acetic acid at room temp.; chromy., NMR;
  • 2
  • [ 52334-81-3 ]
  • 2-chloro-5-(trifluoromethyl)-3-pyridylboronic acid [ No CAS ]
  • [ 1167437-28-6 ]
YieldReaction ConditionsOperation in experiment
1: 42% 2: 25% Stage #1: 2-chloro-5-trifluoromethylpyridine With lithium diisopropyl amide In tetrahydrofuran; hexane at -78℃; for 2.25h; Inert atmosphere; Stage #2: With Triisopropyl borate In tetrahydrofuran; hexane at -78℃; Inert atmosphere; Stage #3: With water In tetrahydrofuran; hexane at -10℃;
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