Home Cart 0 Sign in  
X

[ CAS No. 177756-62-6 ] {[proInfo.proName]}

,{[proInfo.pro_purity]}
Cat. No.: {[proInfo.prAm]}
3d Animation Molecule Structure of 177756-62-6
Chemical Structure| 177756-62-6
Chemical Structure| 177756-62-6
Structure of 177756-62-6 * Storage: {[proInfo.prStorage]}
Cart0 Add to My Favorites Add to My Favorites Bulk Inquiry Inquiry Add To Cart

Quality Control of [ 177756-62-6 ]

Related Doc. of [ 177756-62-6 ]

Alternatived Products of [ 177756-62-6 ]

Product Details of [ 177756-62-6 ]

CAS No. :177756-62-6 MDL No. :MFCD01631532
Formula : C8H7FO Boiling Point : -
Linear Structure Formula :- InChI Key :UFPBMVRONDLOGK-UHFFFAOYSA-N
M.W : 138.14 Pubchem ID :2774574
Synonyms :

Calculated chemistry of [ 177756-62-6 ]

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.12
Num. rotatable bonds : 1
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 36.75
TPSA : 17.07 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) : -5.83 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.65
Log Po/w (XLOGP3) : 1.85
Log Po/w (WLOGP) : 2.37
Log Po/w (MLOGP) : 2.21
Log Po/w (SILICOS-IT) : 2.86
Consensus Log Po/w : 2.19

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.24
Solubility : 0.795 mg/ml ; 0.00575 mol/l
Class : Soluble
Log S (Ali) : -1.83
Solubility : 2.05 mg/ml ; 0.0148 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.98
Solubility : 0.144 mg/ml ; 0.00104 mol/l
Class : Soluble

Medicinal Chemistry

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

Safety of [ 177756-62-6 ]

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

Application In Synthesis of [ 177756-62-6 ]

* 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.

  • Upstream synthesis route of [ 177756-62-6 ]
  • Downstream synthetic route of [ 177756-62-6 ]

[ 177756-62-6 ] Synthesis Path-Upstream   1~9

  • 1
  • [ 95-52-3 ]
  • [ 201230-82-2 ]
  • [ 135427-08-6 ]
  • [ 177756-62-6 ]
Reference: [1] Patent: EP1544189, 2005, A1, . Location in patent: Page/Page column 5-6
  • 2
  • [ 104-87-0 ]
  • [ 146137-80-6 ]
  • [ 177756-62-6 ]
Reference: [1] Organic Process Research and Development, 2008, vol. 12, # 2, p. 339 - 344
  • 3
  • [ 201230-82-2 ]
  • [ 39998-81-7 ]
  • [ 177756-62-6 ]
YieldReaction ConditionsOperation in experiment
87% at 20℃; for 48 h; General procedure: A flask was charged with aryl iodide 1 (0.5 mmol), Pd(OAc)2 (2.4 mg, 0.01mmol), Na2CO3 (53.1 mg. 0.5 mmol), NaHCO3 (42.0 mg, 0.5 mmol), and PEG-400 (2 g) beforestandard cycles evacuation and backfilling with dry and pure carbon monoxide. Triethylsilane(162.8 μl, 1.0 mmol) was added successively. Then, the mixture was stirred at room temperaturefor the indicated time. At the end of the reaction, the reaction mixture was extracted with diethylether (3 × 10 mL). The organic phases were combined, and the volatile components wereevaporated under reduced pressure. The crude product was purified by column chromatography onsilica gel (petroleum ether / diethyl ether).
Reference: [1] Synlett, 2017, vol. 28, # 7, p. 835 - 840
  • 4
  • [ 104-87-0 ]
  • [ 146137-80-6 ]
  • [ 177756-62-6 ]
Reference: [1] Organic Process Research and Development, 2008, vol. 12, # 2, p. 339 - 344
  • 5
  • [ 104-87-0 ]
  • [ 177756-62-6 ]
Reference: [1] Journal of Fluorine Chemistry, 2000, vol. 102, # 1-2, p. 169 - 173
  • 6
  • [ 95-52-3 ]
  • [ 201230-82-2 ]
  • [ 135427-08-6 ]
  • [ 177756-62-6 ]
Reference: [1] Patent: EP1544189, 2005, A1, . Location in patent: Page/Page column 5-6
  • 7
  • [ 350-28-7 ]
  • [ 177756-62-6 ]
Reference: [1] Journal of Medicinal Chemistry, 1997, vol. 40, # 11, p. 1634 - 1647
  • 8
  • [ 192702-79-7 ]
  • [ 177756-62-6 ]
Reference: [1] Journal of Medicinal Chemistry, 1997, vol. 40, # 11, p. 1634 - 1647
  • 9
  • [ 177756-62-6 ]
  • [ 170572-49-3 ]
Reference: [1] Journal of Organic Chemistry, 2015, vol. 80, # 17, p. 8657 - 8667
[2] Journal of Medicinal Chemistry, 1997, vol. 40, # 11, p. 1634 - 1647
Same Skeleton Products
Historical Records

Related Functional Groups of
[ 177756-62-6 ]

Fluorinated Building Blocks

Chemical Structure| 2646-90-4

[ 2646-90-4 ]

2,5-Difluorobenzaldehyde

Similarity: 0.97

Chemical Structure| 146137-80-6

[ 146137-80-6 ]

2-Fluoro-4-methylbenzaldehyde

Similarity: 0.97

Chemical Structure| 1429902-14-6

[ 1429902-14-6 ]

3,5-Difluoro-4-methylbenzaldehyde

Similarity: 0.97

Chemical Structure| 363134-35-4

[ 363134-35-4 ]

4-Fluoro-3,5-dimethylbenzaldehyde

Similarity: 0.96

Chemical Structure| 135427-08-6

[ 135427-08-6 ]

4-Fluoro-3-methylbenzaldehyde

Similarity: 0.96

Aryls

Chemical Structure| 2646-90-4

[ 2646-90-4 ]

2,5-Difluorobenzaldehyde

Similarity: 0.97

Chemical Structure| 146137-80-6

[ 146137-80-6 ]

2-Fluoro-4-methylbenzaldehyde

Similarity: 0.97

Chemical Structure| 1429902-14-6

[ 1429902-14-6 ]

3,5-Difluoro-4-methylbenzaldehyde

Similarity: 0.97

Chemical Structure| 363134-35-4

[ 363134-35-4 ]

4-Fluoro-3,5-dimethylbenzaldehyde

Similarity: 0.96

Chemical Structure| 135427-08-6

[ 135427-08-6 ]

4-Fluoro-3-methylbenzaldehyde

Similarity: 0.96

Aldehydes

Chemical Structure| 2646-90-4

[ 2646-90-4 ]

2,5-Difluorobenzaldehyde

Similarity: 0.97

Chemical Structure| 146137-80-6

[ 146137-80-6 ]

2-Fluoro-4-methylbenzaldehyde

Similarity: 0.97

Chemical Structure| 1429902-14-6

[ 1429902-14-6 ]

3,5-Difluoro-4-methylbenzaldehyde

Similarity: 0.97

Chemical Structure| 363134-35-4

[ 363134-35-4 ]

4-Fluoro-3,5-dimethylbenzaldehyde

Similarity: 0.96

Chemical Structure| 135427-08-6

[ 135427-08-6 ]

4-Fluoro-3-methylbenzaldehyde

Similarity: 0.96