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[ CAS No. 101349-12-6 ] {[proInfo.proName]}

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Chemical Structure| 101349-12-6
Chemical Structure| 101349-12-6
Structure of 101349-12-6 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 101349-12-6 ]

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Product Details of [ 101349-12-6 ]

CAS No. :101349-12-6 MDL No. :MFCD09752697
Formula : C10H10FNO Boiling Point : -
Linear Structure Formula :- InChI Key :MXTYSYXDDDVPBQ-UHFFFAOYSA-N
M.W : 179.19 Pubchem ID :13616248
Synonyms :

Calculated chemistry of [ 101349-12-6 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 9
Fraction Csp3 : 0.2
Num. rotatable bonds : 2
Num. H-bond acceptors : 2.0
Num. H-bond donors : 2.0
Molar Refractivity : 49.19
TPSA : 36.02 ?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) : -5.83 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.69
Log Po/w (XLOGP3) : 2.2
Log Po/w (WLOGP) : 2.26
Log Po/w (MLOGP) : 1.68
Log Po/w (SILICOS-IT) : 3.09
Consensus Log Po/w : 2.18

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.72
Solubility : 0.344 mg/ml ; 0.00192 mol/l
Class : Soluble
Log S (Ali) : -2.59
Solubility : 0.46 mg/ml ; 0.00257 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.79
Solubility : 0.0287 mg/ml ; 0.00016 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.65

Safety of [ 101349-12-6 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P280 UN#:N/A
Hazard Statements:H302-H317 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 101349-12-6 ]

* 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 [ 101349-12-6 ]

[ 101349-12-6 ] Synthesis Path-Downstream   1~17

  • 1
  • [ 4949-44-4 ]
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  • [ 57816-80-5 ]
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  • [ 18162-48-6 ]
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  • [ 101349-34-2 ]
  • 3
  • [ 582320-41-0 ]
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  • 4
  • [ 443-73-2 ]
  • [ 101349-12-6 ]
YieldReaction ConditionsOperation in experiment
100% To a solution of 5-fluoroindole -3-acetic acid (ig, 5.2mmol) in THE (2Oml) was added a1M solution of lithium aluminium hydride in THE (10.4m1, 10.4mmol) and the mixturerefluxed for 1.5 hours. The mixture was cooled, 0.39m1 of water and then 0.39m1 of15% NaOH(aq) added, followed by I .2m1 of water. The precipitate was collected viavacuum filtration and the filtrate concentrated to give 2-(5-fluoro-1 H-indol-3-yl)ethanol,an orange oil (0.927g, 100%); ?H NMR (400 MHz, CHLOROEORM-d) 6 ppm 2.98 (t,J=6.41 Hz, 2 H)1 3.89 (t, J=6.18 Hz, 2 H), 6.95 (td, J9.04, 2.52 Hz, I H), 7.12 (s, 1 H), 7.22 - 7.30 (m, 2 H), 8.06 (br. S., 1 H).
  • 5
  • [ 101349-12-6 ]
  • [ 127561-10-8 ]
YieldReaction ConditionsOperation in experiment
70% With carbon tetrabromide; triphenylphosphine; In dichloromethane; at 0 - 20℃; for 5h; To a solution of <strong>[101349-12-6]2-(5-fluoro-1H-indol-3-yl)ethanol</strong> (18a) (10g,55.8 mmol) in CH2Cl2 (200 mL) was added successively CBr4 (27.76 g, 83.71 mmol) and PPh3 (21.52 g, 82.03 mmol) at 0 C. Themixture was stirred at room temperature for 5 h. After thecompletion of reaction, the solvent was concentrated underreduced pressure. The residue was purified by column chromatographyon silica gel (PE/EA = 5:1, V/V) to give compound 19a as ayellow oil (9.46 g, 70%) [27]. MS (ESI) m/z: 242.06 [M+H]+.
70% With carbon tetrabromide; triphenylphosphine; In dichloromethane; at 0 - 20℃; for 5h; To a solution of <strong>[101349-12-6]2-(5-fluoro-1H-indol-3-yl)ethanol</strong> (3a) (10 g, 55.8 mmol) in CH2Cl2 (200 mL) was added successively CBr4 (27.76 g, 83.71 mmol) and PPh3 (21.52 g, 82.03 mmol) at 0 oC. The mixture was stirred at room temperature for 5h. After the completion of reaction, the solvent was concentrated under reduced pressure. The residue was purified by column chromatography on silica gel (PE/EA= 5:1, V/V) to give compound 4a as a yellow oil (9.46 g, 70%) . MS (ESI) m/z: 242.06 [M+H]+.
  • 7
  • [ 497258-29-4 ]
  • [ 101349-12-6 ]
  • 8
  • [ 101349-12-6 ]
  • 2-(3"-(5"-fluoro-indolyl)ethyloxy)adenosine [ No CAS ]
  • 10
  • [ 101349-12-6 ]
  • [ 936252-76-5 ]
  • 11
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  • [ 936252-92-5 ]
  • 13
  • [ 101349-12-6 ]
  • [ 913941-84-1 ]
  • 15
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  • 2-O-(5-aminopentyl)-1-O-[2-(5-fluoroindol-3-yl)ethyl]catechol [ No CAS ]
  • 16
  • [ 101349-12-6 ]
  • 2-O-(5-aminopentyl)-1-O-[2-(5-fluoroindol-3-yl)ethyl]-4,5-dichlorocatechol [ No CAS ]
  • 17
  • [ 101349-12-6 ]
  • [ 913941-86-3 ]
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