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[ CAS No. 19692-45-6 ] {[proInfo.proName]}

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Chemical Structure| 19692-45-6
Chemical Structure| 19692-45-6
Structure of 19692-45-6 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 19692-45-6 ]

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Product Details of [ 19692-45-6 ]

CAS No. :19692-45-6 MDL No. :MFCD00000918
Formula : C11H15Cl Boiling Point : -
Linear Structure Formula :(CH3)3CC6H4CH2Cl InChI Key :WAXIFMGAKWIFDQ-UHFFFAOYSA-N
M.W : 182.69 Pubchem ID :88198
Synonyms :
Chemical Name :1-(tert-Butyl)-4-(chloromethyl)benzene

Calculated chemistry of [ 19692-45-6 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.45
Num. rotatable bonds : 2
Num. H-bond acceptors : 0.0
Num. H-bond donors : 0.0
Molar Refractivity : 55.47
TPSA : 0.0 ?2

Pharmacokinetics

GI absorption : Low
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -3.73 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.72
Log Po/w (XLOGP3) : 5.19
Log Po/w (WLOGP) : 3.57
Log Po/w (MLOGP) : 4.13
Log Po/w (SILICOS-IT) : 3.98
Consensus Log Po/w : 3.92

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 3.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -4.48
Solubility : 0.00604 mg/ml ; 0.0000331 mol/l
Class : Moderately soluble
Log S (Ali) : -4.94
Solubility : 0.00211 mg/ml ; 0.0000116 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -4.63
Solubility : 0.0043 mg/ml ; 0.0000236 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 1.26

Safety of [ 19692-45-6 ]

Signal Word:Danger Class:8
Precautionary Statements:P261-P280-P305+P351+P338-P310 UN#:3265
Hazard Statements:H314-H335 Packing Group:Ⅱ
GHS Pictogram:

Application In Synthesis of [ 19692-45-6 ]

* 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 [ 19692-45-6 ]

[ 19692-45-6 ] Synthesis Path-Downstream   1~3

  • 1
  • [ 19692-45-6 ]
  • [ 13599-12-7 ]
  • C17H13N2OOC2H5C4H8 [ No CAS ]
  • 2
  • [ 19692-45-6 ]
  • [ 13599-12-7 ]
  • [ 1610022-72-4 ]
  • 3
  • [ 38980-96-0 ]
  • [ 19692-45-6 ]
  • 2,4-bis(4-trifluoromethyl)-6-(tert-butyl)-1,3,5-triazine [ No CAS ]
YieldReaction ConditionsOperation in experiment
69% With sulfur; potassium hydroxide; In dimethyl sulfoxide; at 130℃; for 24h;Sealed tube; General procedure: A mixture of benzamidine hydrochloride (0.5 mmol), benzyl chloride (0.5 mmol), sulfur powder (0.375 mmol), KOH (1.5 mmol) and dimethyl sulfoxide (2.0 mL) was placed in a sealed pressure vessel (25 mL) containing a magnetic stirring bar. The tube was capped and stirred in a preheated oil bath at 130 C for 24 h. After the mixture was cooled to room temperature, the resulting solution was diluted with ethyl acetate (25 mL) and extracted with ethyl acetate (3 × 10 mL). The combined organic layers were dried over anhydrous Na2SO4, filtered. The filtrate was concentrated, and the residue was purified by column chromatography on SiO2 (petroleum ether / dichloromethane, 30:1) to give 1,3,5-triazines (82% yield).
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