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[ CAS No. 1200130-82-0 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 1200130-82-0
Chemical Structure| 1200130-82-0
Chemical Structure| 1200130-82-0
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Product Details of [ 1200130-82-0 ]

CAS No. :1200130-82-0 MDL No. :MFCD24848185
Formula : C6H3BrINO2 Boiling Point : -
Linear Structure Formula :- InChI Key :YOGAGPKWRKIOFY-UHFFFAOYSA-N
M.W : 327.90 Pubchem ID :58266298
Synonyms :

Calculated chemistry of [ 1200130-82-0 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 51.61
TPSA : 50.19 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) : -6.84 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.47
Log Po/w (XLOGP3) : 2.05
Log Po/w (WLOGP) : 2.15
Log Po/w (MLOGP) : 0.56
Log Po/w (SILICOS-IT) : 2.4
Consensus Log Po/w : 1.73

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 0.0
Bioavailability Score : 0.85

Water Solubility

Log S (ESOL) : -3.5
Solubility : 0.103 mg/ml ; 0.000315 mol/l
Class : Soluble
Log S (Ali) : -2.73
Solubility : 0.607 mg/ml ; 0.00185 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.17
Solubility : 0.219 mg/ml ; 0.000668 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 1.92

Safety of [ 1200130-82-0 ]

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 [ 1200130-82-0 ]

* 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 [ 1200130-82-0 ]

[ 1200130-82-0 ] Synthesis Path-Downstream   1~1

  • 1
  • [ 6311-35-9 ]
  • [ 1200130-82-0 ]
YieldReaction ConditionsOperation in experiment
65% n-Butyllithium (2.5M in hexanes, 297 mL, 0.743 mol) was added over 1 h to a cooled (-25 C) solution of 2,2,6,6,-tetramethylpiperidine (131 mL, 0.77 mol) in tetrahydrofuran (1 L). The mixture was left to stir for 16 h at -25 C then cooled to -55 C before addition of solid <strong>[6311-35-9]6-bromonicotinic acid</strong> (50.0 g, 0.25 mmol). The mixture was allowed to warm to -20 C and stirred for 2 h. The reaction mixture was cooled to -70 C then poured onto a pre-cooled (-70 C) solution of iodine (188.5 g, 0.74 mol) in tetrahydrofuran (500 mL). The mixture was then poured into the original reaction vessel and the contents allowed to warm to ambient temperature and stirred for 1 h. The solvent was evaporated and the resultant residue dissolved in water (500 mL) and washed with dichloromethane (3 x 300 mL). The aqueous phase was separated and the pH adjusted to 2 by the addition of concentrated hydrochloric acid. Aqueous sodium metabisulfite solution (20% w/w, 30 mL) was added and the solid which deposited was collected by filtration. The resultant solid was washed with water (75 mL) and pentane (75 mL) and dried at 75 C under vacuum to furnish the title compound as a tan solid (53.1 g, 65%). 1H NMR (DMSO-D6, 300 MHz): 8.62 (s, 1H), 8.35 (s, 1H). LCMS (Method B): RT = 2.16 min, M+H+ = 328/330.
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