Home Cart 0 Sign in  
X

[ CAS No. 134364-69-5 ] {[proInfo.proName]}

,{[proInfo.pro_purity]}
Cat. No.: {[proInfo.prAm]}
3d Animation Molecule Structure of 134364-69-5
Chemical Structure| 134364-69-5
Chemical Structure| 134364-69-5
Structure of 134364-69-5 * Storage: {[proInfo.prStorage]}
Cart0 Add to My Favorites Add to My Favorites Bulk Inquiry Inquiry Add To Cart

Quality Control of [ 134364-69-5 ]

Related Doc. of [ 134364-69-5 ]

Alternatived Products of [ 134364-69-5 ]

Product Details of [ 134364-69-5 ]

CAS No. :134364-69-5 MDL No. :MFCD01631562
Formula : C7H6F2O Boiling Point : -
Linear Structure Formula :- InChI Key :RDOGTTNFVLSBKG-UHFFFAOYSA-N
M.W : 144.12 Pubchem ID :2769344
Synonyms :

Calculated chemistry of [ 134364-69-5 ]

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.14
Num. rotatable bonds : 1
Num. H-bond acceptors : 3.0
Num. H-bond donors : 0.0
Molar Refractivity : 32.85
TPSA : 9.23 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.59 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.97
Log Po/w (XLOGP3) : 2.24
Log Po/w (WLOGP) : 2.81
Log Po/w (MLOGP) : 2.67
Log Po/w (SILICOS-IT) : 2.67
Consensus Log Po/w : 2.47

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.52
Solubility : 0.432 mg/ml ; 0.003 mol/l
Class : Soluble
Log S (Ali) : -2.07
Solubility : 1.23 mg/ml ; 0.00852 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.06
Solubility : 0.126 mg/ml ; 0.000871 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.29

Safety of [ 134364-69-5 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P305+P351+P338 UN#:N/A
Hazard Statements:H227-H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 134364-69-5 ]

* 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 [ 134364-69-5 ]
  • Downstream synthetic route of [ 134364-69-5 ]

[ 134364-69-5 ] Synthesis Path-Upstream   1~7

  • 1
  • [ 134364-69-5 ]
  • [ 6418-38-8 ]
YieldReaction ConditionsOperation in experiment
11.6 g With aluminum (III) chloride In methanol at 30℃; for 5 h; The intermediate product obtained in step 1) and 30 mL of methanol were added to the reactor, and then 0. lmol of aluminum trichloride was added, the temperature was raised to 30 ° C, and the reaction was carried out for 5 hours. After the reaction was completed, O.lmol/L of hydrogen was added. The sodium oxide solution is neutralized, and then the organic phase and the aqueous phase are separated, and the aqueous phase is extracted with ethyl acetate. The organic phase and ethyl acetate extracts are combined, washed with saturated brine, and evaporated to dryness. 3_difluorophenol 11.6g, GC analysis product content is 99.2percent, the total yield of the two-step reaction is 88.5percent
Reference: [1] Patent: CN108586204, 2018, A, . Location in patent: Paragraph 0015; 0029; 0031; 0032; 0034; 0035; 0037
  • 2
  • [ 6418-38-8 ]
  • [ 74-88-4 ]
  • [ 134364-69-5 ]
Reference: [1] Bioorganic and Medicinal Chemistry Letters, 2010, vol. 20, # 7, p. 2082 - 2085
[2] Patent: WO2015/43511, 2015, A1, . Location in patent: Paragraph 00226
[3] Journal of Fluorine Chemistry, 2003, vol. 123, # 1, p. 101 - 108
[4] Patent: US6921767, 2005, B2,
[5] Patent: US2004/92538, 2004, A1, . Location in patent: Page 58
[6] Patent: CN105461762, 2016, A, . Location in patent: Paragraph 0528; 0530; 0531; 0532; 0533
  • 3
  • [ 67-56-1 ]
  • [ 1489-53-8 ]
  • [ 134364-69-5 ]
Reference: [1] Patent: CN108586204, 2018, A, . Location in patent: Paragraph 0015; 0029-0030; 0032-0033; 0035-0036
  • 4
  • [ 1489-53-8 ]
  • [ 437-82-1 ]
  • [ 134364-69-5 ]
Reference: [1] Journal of Fluorine Chemistry, 1982, vol. 21, p. 459 - 468
  • 5
  • [ 67-56-1 ]
  • [ 3862-73-5 ]
  • [ 134364-69-5 ]
Reference: [1] Chemistry Letters, 1996, # 1, p. 23 - 24
  • 6
  • [ 100-66-3 ]
  • [ 459-60-9 ]
  • [ 321-28-8 ]
  • [ 134364-69-5 ]
Reference: [1] Journal of Fluorine Chemistry, 2004, vol. 125, # 12, p. 1873 - 1877
  • 7
  • [ 134364-69-5 ]
  • [ 406482-22-2 ]
Reference: [1] Patent: WO2009/12954, 2009, A1, . Location in patent: Page/Page column 65
Same Skeleton Products
Historical Records

Related Functional Groups of
[ 134364-69-5 ]

Fluorinated Building Blocks

Chemical Structure| 321-28-8

[ 321-28-8 ]

1-Fluoro-2-methoxybenzene

Similarity: 0.93

Chemical Structure| 136239-66-2

[ 136239-66-2 ]

1-Butoxy-2,3-difluorobenzene

Similarity: 0.89

Chemical Structure| 6418-38-8

[ 6418-38-8 ]

2,3-Difluorophenol

Similarity: 0.88

Chemical Structure| 456-49-5

[ 456-49-5 ]

1-Fluoro-3-methoxybenzene

Similarity: 0.85

Chemical Structure| 73943-41-6

[ 73943-41-6 ]

2-Fluoro-6-methoxyphenol

Similarity: 0.84

Aryls

Chemical Structure| 321-28-8

[ 321-28-8 ]

1-Fluoro-2-methoxybenzene

Similarity: 0.93

Chemical Structure| 136239-66-2

[ 136239-66-2 ]

1-Butoxy-2,3-difluorobenzene

Similarity: 0.89

Chemical Structure| 6418-38-8

[ 6418-38-8 ]

2,3-Difluorophenol

Similarity: 0.88

Chemical Structure| 456-49-5

[ 456-49-5 ]

1-Fluoro-3-methoxybenzene

Similarity: 0.85

Chemical Structure| 73943-41-6

[ 73943-41-6 ]

2-Fluoro-6-methoxyphenol

Similarity: 0.84

Ethers

Chemical Structure| 321-28-8

[ 321-28-8 ]

1-Fluoro-2-methoxybenzene

Similarity: 0.93

Chemical Structure| 136239-66-2

[ 136239-66-2 ]

1-Butoxy-2,3-difluorobenzene

Similarity: 0.89

Chemical Structure| 456-49-5

[ 456-49-5 ]

1-Fluoro-3-methoxybenzene

Similarity: 0.85

Chemical Structure| 73943-41-6

[ 73943-41-6 ]

2-Fluoro-6-methoxyphenol

Similarity: 0.84

Chemical Structure| 398-62-9

[ 398-62-9 ]

4-Fluoro-1,2-dimethoxybenzene

Similarity: 0.81