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[ CAS No. 13101-83-2 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 13101-83-2
Chemical Structure| 13101-83-2
Chemical Structure| 13101-83-2
Structure of 13101-83-2 * Storage: {[proInfo.prStorage]}
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Product Details of [ 13101-83-2 ]

CAS No. :13101-83-2 MDL No. :MFCD18412124
Formula : C10H7FO Boiling Point : -
Linear Structure Formula :- InChI Key :FFTKHYLSWWAPGC-UHFFFAOYSA-N
M.W : 162.16 Pubchem ID :21198711
Synonyms :

Calculated chemistry of [ 13101-83-2 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 10
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 45.93
TPSA : 20.23 Ų

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) : -5.61 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.79
Log Po/w (XLOGP3) : 2.36
Log Po/w (WLOGP) : 3.1
Log Po/w (MLOGP) : 2.96
Log Po/w (SILICOS-IT) : 2.91
Consensus Log Po/w : 2.62

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.95
Solubility : 0.182 mg/ml ; 0.00112 mol/l
Class : Soluble
Log S (Ali) : -2.43
Solubility : 0.609 mg/ml ; 0.00376 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.77
Solubility : 0.0278 mg/ml ; 0.000171 mol/l
Class : Soluble

Medicinal Chemistry

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

Safety of [ 13101-83-2 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 13101-83-2 ]

* 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.

  • Upstream synthesis route of [ 13101-83-2 ]
  • Downstream synthetic route of [ 13101-83-2 ]

[ 13101-83-2 ] Synthesis Path-Upstream   1~18

  • 1
  • [ 1066-54-2 ]
  • [ 459-04-1 ]
  • [ 13101-83-2 ]
YieldReaction ConditionsOperation in experiment
69% With trifluoroacetic acid In hexane; dichloromethane; ethyl acetate Step 3
6-Fluoro-2-naphthol
A solution of 2-(4-fluorophenyl)acetyl chloride (5.0g; 29 mmol) in CH2Cl2 was added to AlCl3 (7.73g;58 mmol) in CH2Cl2 at -20° C. over 30 min.
Trimethylsilyl acetylene (9.96g; 101.43 mmol) was added also over 30 min and stirred at -10° C. for 1h.
The mixture was poured in ice and extracted with EtOAc.
The organic phase was washed with water, NaHCO3 and brine.
After purification by gel silica chromatography (10percent EtOAc in hexane) 2.43 g (36percent) of 3-(trimethylsilyl)-6-chloro-2-naphthol was collected.
The desylilation was done with TFA in CH2Cl2 at rt overnight.
Purification by gel silica chromatography (10percent EtOAc in hexane) afforded the title compound in 69percent yield.
1H NMR (CDCl3) δ7.10-7.20 (3H, m), 7.37 (1H, dd) and 7.65 (2H, m).
Reference: [1] Patent: US6242493, 2001, B1,
  • 2
  • [ 51765-50-5 ]
  • [ 13101-83-2 ]
Reference: [1] Patent: US5681842, 1997, A,
  • 3
  • [ 1098607-82-9 ]
  • [ 13101-83-2 ]
Reference: [1] Patent: US2004/122001, 2004, A1,
  • 4
  • [ 13101-89-8 ]
  • [ 10294-33-4 ]
  • [ 13101-83-2 ]
Reference: [1] Patent: US5681842, 1997, A,
  • 5
  • [ 13101-89-8 ]
  • [ 13101-83-2 ]
Reference: [1] Journal of the American Chemical Society, 1967, vol. 89, p. 386 - 390
[2] Bulletin de la Societe Chimique de France, 1966, p. 2760 - 2763
  • 6
  • [ 3893-38-7 ]
  • [ 13101-83-2 ]
Reference: [1] Bulletin de la Societe Chimique de France, 1966, p. 2760 - 2763
  • 7
  • [ 29419-14-5 ]
  • [ 13101-83-2 ]
Reference: [1] Australian Journal of Chemistry, 1970, vol. 23, p. 1921 - 1937
  • 8
  • [ 13101-99-0 ]
  • [ 13101-83-2 ]
Reference: [1] Bulletin de la Societe Chimique de France, 1966, p. 2760 - 2763
[2] Bulletin de la Societe Chimique de France, 1966, p. 2760 - 2763
  • 9
  • [ 13101-96-7 ]
  • [ 13101-83-2 ]
Reference: [1] Bulletin de la Societe Chimique de France, 1966, p. 2760 - 2763
[2] Bulletin de la Societe Chimique de France, 1966, p. 2760 - 2763
  • 10
  • [ 352-32-9 ]
  • [ 13101-83-2 ]
Reference: [1] Australian Journal of Chemistry, 1970, vol. 23, p. 1921 - 1937
  • 11
  • [ 459-22-3 ]
  • [ 13101-83-2 ]
Reference: [1] Australian Journal of Chemistry, 1970, vol. 23, p. 1921 - 1937
  • 12
  • [ 459-46-1 ]
  • [ 13101-83-2 ]
Reference: [1] Australian Journal of Chemistry, 1970, vol. 23, p. 1921 - 1937
  • 13
  • [ 405-50-5 ]
  • [ 13101-83-2 ]
Reference: [1] Australian Journal of Chemistry, 1970, vol. 23, p. 1921 - 1937
  • 14
  • [ 459-04-1 ]
  • [ 13101-83-2 ]
Reference: [1] Australian Journal of Chemistry, 1970, vol. 23, p. 1921 - 1937
  • 15
  • [ 13102-00-6 ]
  • [ 13101-83-2 ]
Reference: [1] Bulletin de la Societe Chimique de France, 1966, p. 2760 - 2763
  • 16
  • [ 3900-46-7 ]
  • [ 13101-83-2 ]
Reference: [1] Bulletin de la Societe Chimique de France, 1966, p. 2760 - 2763
  • 17
  • [ 13101-88-7 ]
  • [ 13101-83-2 ]
Reference: [1] Bulletin de la Societe Chimique de France, 1966, p. 2760 - 2763
  • 18
  • [ 1123760-78-0 ]
  • [ 13101-83-2 ]
Reference: [1] Journal of Organic Chemistry, 2011, vol. 76, # 22, p. 9338 - 9343
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