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[ CAS No. 1021860-94-5 ] {[proInfo.proName]}

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Chemical Structure| 1021860-94-5
Chemical Structure| 1021860-94-5
Structure of 1021860-94-5 * Storage: {[proInfo.prStorage]}
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Product Details of [ 1021860-94-5 ]

CAS No. :1021860-94-5 MDL No. :MFCD11616521
Formula : C8H8BF3O2 Boiling Point : -
Linear Structure Formula :- InChI Key :KDOJXIIVCMNOSQ-UHFFFAOYSA-N
M.W : 203.95 Pubchem ID :20747642
Synonyms :

Calculated chemistry of [ 1021860-94-5 ]

Physicochemical Properties

Num. heavy atoms : 14
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.25
Num. rotatable bonds : 2
Num. H-bond acceptors : 5.0
Num. H-bond donors : 2.0
Molar Refractivity : 46.24
TPSA : 40.46 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) : -6.07 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 2.07
Log Po/w (WLOGP) : 1.85
Log Po/w (MLOGP) : 1.68
Log Po/w (SILICOS-IT) : 0.76
Consensus Log Po/w : 1.27

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.59
Solubility : 0.52 mg/ml ; 0.00255 mol/l
Class : Soluble
Log S (Ali) : -2.55
Solubility : 0.576 mg/ml ; 0.00283 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.57
Solubility : 0.551 mg/ml ; 0.0027 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.86

Safety of [ 1021860-94-5 ]

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

Application In Synthesis of [ 1021860-94-5 ]

* 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 [ 1021860-94-5 ]

[ 1021860-94-5 ] Synthesis Path-Downstream   1~3

  • 1
  • [ 1021860-94-5 ]
  • [ 1186482-15-4 ]
  • [ 1186483-56-6 ]
YieldReaction ConditionsOperation in experiment
Example 51 3-[2-(2,3-Difluoro-phenyl)-imidazo[4,5-d]pyridazin-5-ylmethyl]-6-(4-methyl-2-trifluoromethyl-phenyl)-pyridin-2-ylamine (Compound 240) From <strong>[1021860-94-5]4-methyl-2-trifluoromethylphenylboronic acid</strong> and {6-chloro-3-[2-(2,3-difluoro-phenyl)-imidazo[4,5-d]pyridazin-5-ylmethyl]-pyridin-2-yl}-carbamic acid tert-butyl ester following general procedure A. MS: 497.1 (M+H+); H1 NMR (DMSO-d6): delta(ppm) 10.68 (s, 1H), 9.81 (s, 1H), 8.13-8.22 (m, 1H), 7.98-8.04 (m, 1H), 7.70-7.83 (m, 2H), 7.60-7.67 (m, 2H), 7.60-7.67 (m, 1H), 7.43-7.56 (m, 2H), 6.84-6.91 (m, 1H), 6.17 (s, 2H), 2.47 (s, 3H).
  • 2
  • [ 1021860-94-5 ]
  • [ 1186482-52-9 ]
  • [ 1186484-98-9 ]
YieldReaction ConditionsOperation in experiment
Example 52 2-(2,3-Difluoro-phenyl)-5-[6-(4-methyl-2-trifluoromethyl-phenyl)-pyridin-3-ylmethyl]-5H-imidazo[4,5-d]pyridazine (Compound 376) From <strong>[1021860-94-5]4-methyl-2-trifluoromethylphenylboronic acid</strong> and 5-(6-chloro-pyridin-3-ylmethyl)-2-(2,3-difluoro-phenyl)-5H-imidazo[4,5-d]pyridazine following general procedure A. MS: 482.1 (M+H+); H1 NMR (DMSO-d6): delta(ppm) 10.84 (s, 1H), 9.88 (s, 1H), 8.88-8.91 (m, 1H), 8.10-8.22 (m, 2H), 7.75-7.88 (m, 1H), 7.68 (s, 1H), 7.49-7.60 (m, 3H), 7.38-7.44 (m, 1H), 6.25 (s, 2H), 2.48 (s, 3H).
  • 3
  • [ 1021860-94-5 ]
  • [ 1186483-79-3 ]
  • [ 1186483-55-5 ]
YieldReaction ConditionsOperation in experiment
Example 50 2-(2,3-Difluoro-phenyl)-5-[5-(4-methyl-2-trifluoromethyl-phenyl)-pyridin-2-ylmethyl]-5H-imidazo[4,5-d]pyridazine (Compound 239) From <strong>[1021860-94-5]4-methyl-2-trifluoromethylphenylboronic acid</strong> and 5-(5-bromo-pyridin-2-ylmethyl)-2-(2,3-difluoro-phenyl)-5H-imidazo[4,5-d]pyridazine following general procedure A. MS: 482.1 (M+H+); H1 NMR (DMSO-d6): delta(ppm) 10.47 (s, 1H), 9.73 (s, 1H), 8.40-8.42 (m, 1H), 8.12-8.20 (m, 1H), 7.81-7.89 (m, 1H), 7.42-7.79 (m, 5H), 7.29-7.35 (m, 1H), 6.24 (s, 2H), 2.49 (s, 3H).
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