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[ CAS No. 128071-86-3 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 128071-86-3
Chemical Structure| 128071-86-3
Chemical Structure| 128071-86-3
Structure of 128071-86-3 * Storage: {[proInfo.prStorage]}
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Product Details of [ 128071-86-3 ]

CAS No. :128071-86-3 MDL No. :MFCD09839276
Formula : C6H5BrClN Boiling Point : -
Linear Structure Formula :- InChI Key :XOHGSWUURFCOIL-UHFFFAOYSA-N
M.W : 206.47 Pubchem ID :29919380
Synonyms :

Calculated chemistry of [ 128071-86-3 ]

Physicochemical Properties

Num. heavy atoms : 9
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.17
Num. rotatable bonds : 0
Num. H-bond acceptors : 1.0
Num. H-bond donors : 0.0
Molar Refractivity : 41.91
TPSA : 12.89 Ų

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) : -5.52 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.07
Log Po/w (XLOGP3) : 2.87
Log Po/w (WLOGP) : 2.81
Log Po/w (MLOGP) : 2.18
Log Po/w (SILICOS-IT) : 3.14
Consensus Log Po/w : 2.61

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.42
Solubility : 0.0782 mg/ml ; 0.000379 mol/l
Class : Soluble
Log S (Ali) : -2.8
Solubility : 0.327 mg/ml ; 0.00158 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.89
Solubility : 0.0268 mg/ml ; 0.00013 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.69

Safety of [ 128071-86-3 ]

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:

Application In Synthesis of [ 128071-86-3 ]

* 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.

  • Upstream synthesis route of [ 128071-86-3 ]
  • Downstream synthetic route of [ 128071-86-3 ]

[ 128071-86-3 ] Synthesis Path-Upstream   1~2

  • 1
  • [ 73583-37-6 ]
  • [ 74-88-4 ]
  • [ 128071-86-3 ]
YieldReaction ConditionsOperation in experiment
97.2%
Stage #1: With lithium diisopropyl amide In tetrahydrofuran at -70℃; for 1 h;
Stage #2: at -70℃; for 0.833333 h;
4-bromo-2-chloropyridine (5 g, 26.19 mmol, 1.0 eq.) was dissolved in 30 ml of dry tetrahydrofuran, and under conditions of -70 °C, slowly added dropwise a freshly prepared lithium diisopropylamide solution (50 ml, 28.8 mmol, 1.1 equiv.). Kept at -70 °C, after reaction for one hour, iodomethane (4.087 g, 28.8 mmol, 1.1 eq). After 50 minutes reaction at low temperature, quenched with saturated sodium bicarbonate solution, the reaction, extracted with ethyl acetate, the organic phase was dried over anhydrous sodium sulfate, and concentrated to give a solid compound 4-bromo-2-chloro-3-methylpyridine (5.22 g, yield: 97.2percent).
Reference: [1] Patent: CN105622638, 2016, A, . Location in patent: Paragraph 0381
  • 2
  • [ 52200-48-3 ]
  • [ 74-88-4 ]
  • [ 128071-86-3 ]
Reference: [1] Journal of Organometallic Chemistry, 1990, vol. 382, # 3, p. 319 - 332
[2] Journal of Medicinal Chemistry, 2011, vol. 54, # 19, p. 6691 - 6703
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