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[ CAS No. 96-54-8 ] {[proInfo.proName]}

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Chemical Structure| 96-54-8
Chemical Structure| 96-54-8
Structure of 96-54-8 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 96-54-8 ]

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Product Details of [ 96-54-8 ]

CAS No. :96-54-8 MDL No. :MFCD00005345
Formula : C5H7N Boiling Point : No data available
Linear Structure Formula :C4H4N(CH3) InChI Key :OXHNLMTVIGZXSG-UHFFFAOYSA-N
M.W : 81.12 Pubchem ID :7304
Synonyms :

Calculated chemistry of [ 96-54-8 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 6
Num. arom. heavy atoms : 5
Fraction Csp3 : 0.2
Num. rotatable bonds : 0
Num. H-bond acceptors : 0.0
Num. H-bond donors : 0.0
Molar Refractivity : 25.69
TPSA : 4.93 ?2

Pharmacokinetics

GI absorption : Low
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.94 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.58
Log Po/w (XLOGP3) : 1.21
Log Po/w (WLOGP) : 1.03
Log Po/w (MLOGP) : 0.46
Log Po/w (SILICOS-IT) : 0.95
Consensus Log Po/w : 1.04

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 2.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -1.72
Solubility : 1.54 mg/ml ; 0.019 mol/l
Class : Very soluble
Log S (Ali) : -0.91
Solubility : 9.97 mg/ml ; 0.123 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.05
Solubility : 7.2 mg/ml ; 0.0887 mol/l
Class : Soluble

Medicinal Chemistry

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

Safety of [ 96-54-8 ]

Signal Word:Danger Class:3
Precautionary Statements:P210-P261-P305+P351+P338 UN#:1993
Hazard Statements:H225-H315-H319-H335 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 96-54-8 ]

* 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.

  • Downstream synthetic route of [ 96-54-8 ]

[ 96-54-8 ] Synthesis Path-Downstream   1~13

  • 1
  • [ 96-54-8 ]
  • [ 24134-09-6 ]
  • 1,2-dimethyl-5-(1-methylpyrrol-2-yl)imidazole [ No CAS ]
  • 2
  • [ 96-54-8 ]
  • [ 802919-90-0 ]
  • [ 1421521-15-4 ]
  • 3
  • [ 96-54-8 ]
  • [ 5676-56-2 ]
  • C13H12N2O [ No CAS ]
  • 4
  • [ 96-54-8 ]
  • [ 35475-03-7 ]
  • C11H11NO2S [ No CAS ]
  • 5
  • [ 96-54-8 ]
  • [ 151230-42-1 ]
  • 2-methyl-6-(1-methyl-1H-pyrrol-2-yl)benzo[d]oxazole [ No CAS ]
  • 6
  • [ 96-54-8 ]
  • [ 1593-60-8 ]
  • 1-methyl-2,5-bis(p-tolylthio)-1H-pyrrole [ No CAS ]
  • 7
  • [ 96-54-8 ]
  • [ 85953-29-3 ]
  • methyl 4-fluoro-2-(1-methyl-1H-pyrrol-2-yl)benzoate [ No CAS ]
  • 8
  • [ 96-54-8 ]
  • [ 175205-81-9 ]
  • 2-(1-methyl-1H-pyrrol-2-yl)-4-(trifluoromethyl)pyridine [ No CAS ]
  • 9
  • [ 852138-89-7 ]
  • [ 96-54-8 ]
  • C17H11Br2N [ No CAS ]
  • 10
  • [ 96-54-8 ]
  • [ 175278-00-9 ]
  • 1-methyl-2-(2-(trifluoromethoxy)phenyl)-1H-pyrrole [ No CAS ]
  • 11
  • [ 96-54-8 ]
  • [ 14752-66-0 ]
  • 3-((4-chlorophenyl)sulfinyl)-1-methyl-1H-pyrrole [ No CAS ]
YieldReaction ConditionsOperation in experiment
82% With trimethylsilyl trifluoromethanesulfonate; In 1,2-dichloro-ethane; at 25℃; for 0.5h; General procedure: The mixture of asodium arylsulfinate (0.2 mmol, 1.0 equiv), a pyrrole/thiophene (0.3 mmol, 1.5equiv) and TMSOTf (0.4 mmol, 2.0 equiv) in (ClCH2)2 (1.0 mL) was stirred at25 C for 0.5 h, then water (5 mL) and dichloromethane (10 mL) were added.The two layers were separated, and the aqueous phase was extracted withdichloromethane (3 × 10 mL). The combined organic extracts were washed bybrine, dried over anhydrous Na2SO4, filtered, and concentrated. The residuewas purified by flash chromatography on silica gel (ethyl acetate : petroleumether = 1:1) to afford the desired sulfoxides 4.
  • 12
  • [ 96-54-8 ]
  • [ 4079-54-3 ]
  • 1-methyl-4,7-di-p-tolyl-1H-indol-5-ol [ No CAS ]
  • 13
  • [ 96-54-8 ]
  • [ 4079-54-3 ]
  • [ 105-45-3 ]
  • methyl 1,4-dimethyl-7-(p-tolyl)-1H-indole-5-carboxylate [ No CAS ]
  • methyl 1,7-dimethyl-4-(p-tolyl)-1H-indole-6-carboxylate [ No CAS ]
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