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[ CAS No. 6627-89-0 ] {[proInfo.proName]}

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Chemical Structure| 6627-89-0
Chemical Structure| 6627-89-0
Structure of 6627-89-0 * Storage: {[proInfo.prStorage]}

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Product Details of [ 6627-89-0 ]

CAS No. :6627-89-0 MDL No. :MFCD00008804
Formula : C11H14O3 Boiling Point : No data available
Linear Structure Formula :- InChI Key :UXWVQHXKKOGTSY-UHFFFAOYSA-N
M.W : 194.23 Pubchem ID :81113
Synonyms :

Calculated chemistry of [ 6627-89-0 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 14
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.36
Num. rotatable bonds : 4
Num. H-bond acceptors : 3.0
Num. H-bond donors : 0.0
Molar Refractivity : 53.87
TPSA : 35.53 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.31 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.79
Log Po/w (XLOGP3) : 3.06
Log Po/w (WLOGP) : 3.0
Log Po/w (MLOGP) : 2.37
Log Po/w (SILICOS-IT) : 1.97
Consensus Log Po/w : 2.64

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.03
Solubility : 0.183 mg/ml ; 0.000944 mol/l
Class : Soluble
Log S (Ali) : -3.47
Solubility : 0.0654 mg/ml ; 0.000337 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.04
Solubility : 0.177 mg/ml ; 0.00091 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.06

Safety of [ 6627-89-0 ]

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

Application In Synthesis of [ 6627-89-0 ]

* 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 [ 6627-89-0 ]

[ 6627-89-0 ] Synthesis Path-Downstream   1~4

  • 1
  • [ 6627-89-0 ]
  • [ 78-90-0 ]
  • [ 255735-88-7 ]
  • 2
  • [ 52488-36-5 ]
  • [ 6627-89-0 ]
  • [ 676448-17-2 ]
YieldReaction ConditionsOperation in experiment
With sodium hydride; In tetrahydrofuran; for 18h; A solution of 0.48 mL (3.8 mmol) of 4-bromo-lH-indole in 1 mL of THF was added to a suspension of 0.15 g (6.3 mmol) of NaH in 5 mL of THF, followed by 1.2 mL (6.3 mmol) of tert-butyl phenylcarbonate. The reaction solution was stirred 18 h, then quenched with1 mL of iPrOH, poured into 100 mL of Et2O and washed twice with a saturated aqueous solution of NH4Cl and thrice with water. The organic solvent was removed in vacuo and the residue was purified by flash chromatography eluting with neat hexane to yield the title compound. MS (M-BOC+2H)+ 196.
  • 3
  • [ 6627-89-0 ]
  • [ 78-90-0 ]
  • [ 149632-73-5 ]
  • [ 255735-88-7 ]
YieldReaction ConditionsOperation in experiment
In ethanol; for 16h;Reflux; (+/-)- ,2-diaminopropane (2.30 mL, 27.0 mmol) was dissolved in ethanol (100 mL) and 1 ,1-dimethy.ethyl phenyl carbonate (9.98 mL, 54.0 mmol) added. The mixture was heated to reflux for 16 hours, cooled to room temperature, and concentrated by rotovap. The residue was diluted with water before hydrochloric acid (1 M) was added carefully until the pH was ~3. The aqueous phase was washed 3 times withdichloromethane and then made strongly basic with sodium hydroxide (1 M). The aqueous phase and extracted 3 times with dichloromethane and the combined organic layers dried over sodium sulfate before being concentrated to give the title compound (2.98 g, 63percent) as a mixture (-85:15) of regioisomers. ES-LCMS m/z: 175 (M+1 ).
  • 4
  • [ 6627-89-0 ]
  • [ 590-88-5 ]
  • [ 878799-20-3 ]
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