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[ CAS No. 35944-64-0 ] {[proInfo.proName]}

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Chemical Structure| 35944-64-0
Chemical Structure| 35944-64-0
Structure of 35944-64-0 * Storage: {[proInfo.prStorage]}

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Product Details of [ 35944-64-0 ]

CAS No. :35944-64-0 MDL No. :MFCD00047843
Formula : C7H8IN Boiling Point : No data available
Linear Structure Formula :- InChI Key :RRUDMHNAMZFNEK-UHFFFAOYSA-N
M.W : 233.05 Pubchem ID :118889
Synonyms :

Calculated chemistry of [ 35944-64-0 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 9
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.14
Num. rotatable bonds : 0
Num. H-bond acceptors : 0.0
Num. H-bond donors : 1.0
Molar Refractivity : 48.53
TPSA : 26.02 ?2

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) : -6.21 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.78
Log Po/w (XLOGP3) : 2.13
Log Po/w (WLOGP) : 2.19
Log Po/w (MLOGP) : 2.72
Log Po/w (SILICOS-IT) : 2.55
Consensus Log Po/w : 2.28

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.12
Solubility : 0.177 mg/ml ; 0.000758 mol/l
Class : Soluble
Log S (Ali) : -2.31
Solubility : 1.15 mg/ml ; 0.00492 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.38
Solubility : 0.0965 mg/ml ; 0.000414 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.56

Safety of [ 35944-64-0 ]

Signal Word:Danger Class:8,6.1
Precautionary Statements:P280-P301+P310-P305+P351+P338 UN#:2923
Hazard Statements:H301-H317-H318 Packing Group:Ⅲ
GHS Pictogram:

Application In Synthesis of [ 35944-64-0 ]

* 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 [ 35944-64-0 ]

[ 35944-64-0 ] Synthesis Path-Downstream   1~1

  • 1
  • [ 35944-64-0 ]
  • [ 171243-30-4 ]
  • [ 1036376-89-2 ]
YieldReaction ConditionsOperation in experiment
With triethylamine; In dichloromethane; at 0 - 25℃; for 16.75h; Example 19 : 3-Fluoro-N- [4-methyl-3-(9H-pyrimido [4,5-b] indol-7-yl)phenyl] -5-(trifluoro- methyl)benzamideStep 1: 3-Fluoro-N-(3-iodo-4-methylphenyl)-5-(trifluoromethyl)benzamide3-Iodo-4-methylaniline (2.42 g, 10.4 mmol) was dissolved in DCM (20.00 mL) and triethylamine (TEA) (1.70 mL, 12.2 mmol) was added and the resulting mixture was cooled to 0 0C. To the mixture was added dropwise 3-fluoro-5-(trifluoromethyl)benzoyl chloride (1.60 mL, 10.5 mmol) and the resulting mixture was stirred at 0 0C for 45 minutes and at 25 0C for 16 hours. The reaction was extracted with ethyl acetate and the organic extracts were washed with water sat. Na2CCh, saturated NaCl, dried (MgSO4) and concentrated in vacuo. The reaction product was used in the next reaction without purification. 1H NMR(CDCl3): δ 8.98 (d, IH), 7.78 (s, IH), 7.72 (m, 2H), 7.55 (m, 2H), 7.23 (d, IH), 2.42 (s, 3H). MS (EI) m/z = 424 (M+H).
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