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[ CAS No. 1142194-24-8 ] {[proInfo.proName]}

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Chemical Structure| 1142194-24-8
Chemical Structure| 1142194-24-8
Structure of 1142194-24-8 * Storage: {[proInfo.prStorage]}
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Product Details of [ 1142194-24-8 ]

CAS No. :1142194-24-8 MDL No. :MFCD11869614
Formula : C8H10BrNO Boiling Point : -
Linear Structure Formula :- InChI Key :DGDIOQCZNZMIPA-UHFFFAOYSA-N
M.W : 216.08 Pubchem ID :45787897
Synonyms :

Calculated chemistry of [ 1142194-24-8 ]

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.38
Num. rotatable bonds : 2
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 48.04
TPSA : 22.12 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) : -5.74 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.3
Log Po/w (XLOGP3) : 2.65
Log Po/w (WLOGP) : 2.63
Log Po/w (MLOGP) : 1.96
Log Po/w (SILICOS-IT) : 2.48
Consensus Log Po/w : 2.4

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.12
Solubility : 0.164 mg/ml ; 0.000757 mol/l
Class : Soluble
Log S (Ali) : -2.77
Solubility : 0.371 mg/ml ; 0.00172 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.45
Solubility : 0.0772 mg/ml ; 0.000357 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.96

Safety of [ 1142194-24-8 ]

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 [ 1142194-24-8 ]

* 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 [ 1142194-24-8 ]
  • Downstream synthetic route of [ 1142194-24-8 ]

[ 1142194-24-8 ] Synthesis Path-Upstream   1~2

  • 1
  • [ 128071-98-7 ]
  • [ 67-63-0 ]
  • [ 1142194-24-8 ]
YieldReaction ConditionsOperation in experiment
83% at 80℃; for 3 h; Inert atmosphere Example 15Synthesis of 3-Methoxy-1-(2-(4-r4-(1-methyl-1 H-π .2.41triazol-3-yl)-phenvπ-3,6- dihvdro-σH-pyridin-i-ylVσ-oxo-ethvO-pyrrolidine^-carboxylic acid T3-(2- isopropoxy-pyridin-4-yl)-1 H-indazol-5-yll-amide Step 1 :Preparation of 4-Bromo-2-lsopropoxy-pyridine To the stirred solution of 4-bromo-2-fluoro-pyridine 17BV (4.12 g, 23.41 mmole) in 50 mL anhydrous IPA in a 150 mL pressure vessel was added 2.627 g(23.41 mmole) of solid potassium tert-butoxide under dry N2 gas. The pressure vessel was tightly sealed and heated at 80 0C for 3 hours. The pressure vessel was cooled to 0 0C in ice-bath before opening. The contents of the pressure vessel were transferred to 250 mL RBF and concentrated to a small volume. The resulting mixture was partitioned between EtOAc and H2O. The organic phase was separated, washed with saturated NaCI solution and dried over MgSO4. The solvent was evaporated and resulting clear oil was purified on RediSep 80 g cartridge eluting with 20:1 Hexanes/EtOAc to give clear oil 18BV (4.2 g, 83percent).
Reference: [1] Patent: WO2009/105500, 2009, A1, . Location in patent: Page/Page column 274
[2] Patent: WO2015/42397, 2015, A1, . Location in patent: Paragraph 000652
  • 2
  • [ 73583-37-6 ]
  • [ 67-63-0 ]
  • [ 1142194-24-8 ]
Reference: [1] Patent: WO2010/139731, 2010, A1, . Location in patent: Page/Page column 203-204
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