Home Cart 0 Sign in  
X

[ CAS No. 85118-01-0 ] {[proInfo.proName]}

,{[proInfo.pro_purity]}
Cat. No.: {[proInfo.prAm]}
HazMat Fee +

There will be a HazMat fee per item when shipping a dangerous goods. The HazMat fee will be charged to your UPS/DHL/FedEx collect account or added to the invoice unless the package is shipped via Ground service. Ship by air in Excepted Quantity (each bottle), which is up to 1g/1mL for class 6.1 packing group I or II, and up to 25g/25ml for all other HazMat items.

Type HazMat fee for 500 gram (Estimated)
Excepted Quantity USD 0.00
Limited Quantity USD 15-60
Inaccessible (Haz class 6.1), Domestic USD 80+
Inaccessible (Haz class 6.1), International USD 150+
Accessible (Haz class 3, 4, 5 or 8), Domestic USD 100+
Accessible (Haz class 3, 4, 5 or 8), International USD 200+
3d Animation Molecule Structure of 85118-01-0
Chemical Structure| 85118-01-0
Chemical Structure| 85118-01-0
Structure of 85118-01-0 * Storage: {[proInfo.prStorage]}
Cart0 Add to My Favorites Add to My Favorites Bulk Inquiry Inquiry Add To Cart

Quality Control of [ 85118-01-0 ]

Related Doc. of [ 85118-01-0 ]

Alternatived Products of [ 85118-01-0 ]
Product Citations

Product Details of [ 85118-01-0 ]

CAS No. :85118-01-0 MDL No. :MFCD00009889
Formula : C7H5BrF2 Boiling Point : -
Linear Structure Formula :- InChI Key :JJIFTOPVKWDHJI-UHFFFAOYSA-N
M.W : 207.02 Pubchem ID :581436
Synonyms :

Calculated chemistry of [ 85118-01-0 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.14
Num. rotatable bonds : 1
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 39.19
TPSA : 0.0 Ų

Pharmacokinetics

GI absorption : Low
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) : -5.66 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.2
Log Po/w (XLOGP3) : 2.68
Log Po/w (WLOGP) : 3.55
Log Po/w (MLOGP) : 3.95
Log Po/w (SILICOS-IT) : 3.67
Consensus Log Po/w : 3.21

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.19
Solubility : 0.134 mg/ml ; 0.000646 mol/l
Class : Soluble
Log S (Ali) : -2.33
Solubility : 0.963 mg/ml ; 0.00465 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.22
Solubility : 0.0125 mg/ml ; 0.0000604 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.66

Safety of [ 85118-01-0 ]

Signal Word:Danger Class:8
Precautionary Statements:P261-P280-P305+P351+P338-P310 UN#:3265
Hazard Statements:H227-H314-H335 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 85118-01-0 ]

* 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.

  • Upstream synthesis route of [ 85118-01-0 ]
  • Downstream synthetic route of [ 85118-01-0 ]

[ 85118-01-0 ] Synthesis Path-Upstream   1~4

  • 1
  • [ 85118-01-0 ]
  • [ 31105-90-5 ]
Reference: [1] Tetrahedron Letters, 2000, vol. 41, # 6, p. 923 - 927
  • 2
  • [ 85118-01-0 ]
  • [ 198474-90-7 ]
Reference: [1] Tetrahedron Letters, 2000, vol. 41, # 6, p. 923 - 927
  • 3
  • [ 609-71-2 ]
  • [ 85118-01-0 ]
  • [ 1001413-01-9 ]
YieldReaction ConditionsOperation in experiment
75%
Stage #1: With sodium hydride In N,N-dimethyl-formamide; mineral oil at 20℃; for 2 h; Inert atmosphere
Stage #2: at 50℃; for 16 h;
A stirred suspension of NaH 60percent dispersion in mineral oil (206 mg, 5.14 mmol), washed twice with distilled n-hexane and once with Et20 in 2 mL of anhydrous DMF under N2 atmosphere was treated dropwise with a solution containing the 2-hydroxynicotinic acid (600 mg, 4.31 mmol) in 5 mL of anhydrous DMF. The mixture was left under stirring at room temperature for 2h and then 3,4-difluoro-benzylbromide (1.06 g, 5.14 mmol) was added and the mixture stirred and heated at 50°C for 1 6h. After the mixture was concentrated under reduced pressure and the residue was treated with water to give a solid, which was collected by vacuum filtration. Next the solid was refluxed for 4h in aq. 10percent NaOH (10 mL) and the resulting mixture was cooled and made acid with 1 N aq.HCI. The white solid formed was collected by filtration and washed with nhexane and Et20, giving the derivative 3.9 as white solid (857 mg, 3.23 mmol, 75percent yield).1HNMR (400 MHz, DMSO-d6): 65.30 (5, 2H, CH2); 6.78 (t, 1H, J = 6.9 Hz, Ar);7.22-7.24 (m, 1H, Ar); 7.41 -7.53 (m, 2H, Ar); 8.41 (d, 2H, J = 6.9 Hz, Ar) ppm.Anal. Calcd for C13H9NO3F2: C, 58,87percent; H, 3.42percent; N, 5.28percent; Found: C, 58,99percent; H, 3.47percent; N, 5.43percent
75%
Stage #1: With sodium hydride In N,N-dimethyl-formamide; mineral oil at 20℃; for 2 h; Inert atmosphere
Stage #2: at 50℃; for 16 h; Inert atmosphere
Stage #3: for 4 h; Reflux
1-(3,4-difluorobenzyl)-2-oxo-1,2-dihydropyridine-3-carboxylic acid (5). A stirred suspension of NaH 60percent dispersion in mineral oil (206 mg, 5.14 mmol), washed twice with distilled n-hexane and once with Et20 under N2 atmosphere, was treated dropwise with a solution containing the 2-hydroxynicotinic acid (600 mg, 4.31 mmol) in 5 mL of anhydrous DMF. The mixture was left under stirring at rt for 2h and then 3,4-difluoro-benzylbromide (1 .06 g, 5.14 mmol) was added and the mixture stirred and heated at 50°C for 1 6h. After, the mixture was concentrated under reduced pressure and the residue was treated with water to give a solid, which was collected by vacuum filtration. Next the solid was refluxed for 4h in aq. 10percent NaOH (10 mL) and the resulting mixture was cooled and made acid with 1 N aq. HCI. The white solid formed was collected by filtration and washed with n-hexane and Et20, giving 5 as white solid (857 mg, 3.23 mmol, 75percent yield). H-NMR (400 MHz, DMSO-de): δ 5.30 (s, 2H, CH2); 6.78 (t, 1 H, J = 6.9 Hz, Ar); 7.22-7.24 (m, 1 H, Ar); 7.41 -7.53 (m, 2H, Ar); 8.41 (d, 2H, J = 6.9 Hz, Ar) ppm. Anal. Calcd for C13H9NO3F2: C, 58.87percent; H, 3.42percent; N, (0126) 3percent.
Reference: [1] Patent: WO2016/198597, 2016, A1, . Location in patent: Page/Page column 18; 19
[2] Patent: WO2017/211946, 2017, A1, . Location in patent: Page/Page column 21
  • 4
  • [ 609-71-2 ]
  • [ 85118-01-0 ]
  • [ 1001413-01-9 ]
Reference: [1] European Journal of Medicinal Chemistry, 2016, vol. 118, p. 47 - 63
Recommend Products
Same Skeleton Products
Historical Records

Related Functional Groups of
[ 85118-01-0 ]

Fluorinated Building Blocks

Chemical Structure| 220141-72-0

[ 220141-72-0 ]

5-(Bromomethyl)-1,2,3-trifluorobenzene

Similarity: 0.96

Chemical Structure| 212268-39-8

[ 212268-39-8 ]

1-(Bromomethyl)-3-fluoro-5-methylbenzene

Similarity: 0.93

Chemical Structure| 456-41-7

[ 456-41-7 ]

1-(Bromomethyl)-3-fluorobenzene

Similarity: 0.93

Chemical Structure| 141776-91-2

[ 141776-91-2 ]

3,5-Difluorobenzyl bromide

Similarity: 0.89

Chemical Structure| 459-46-1

[ 459-46-1 ]

4-Fluorobenzyl bromide

Similarity: 0.89

Aryls

Chemical Structure| 220141-72-0

[ 220141-72-0 ]

5-(Bromomethyl)-1,2,3-trifluorobenzene

Similarity: 0.96

Chemical Structure| 212268-39-8

[ 212268-39-8 ]

1-(Bromomethyl)-3-fluoro-5-methylbenzene

Similarity: 0.93

Chemical Structure| 456-41-7

[ 456-41-7 ]

1-(Bromomethyl)-3-fluorobenzene

Similarity: 0.93

Chemical Structure| 141776-91-2

[ 141776-91-2 ]

3,5-Difluorobenzyl bromide

Similarity: 0.89

Chemical Structure| 459-46-1

[ 459-46-1 ]

4-Fluorobenzyl bromide

Similarity: 0.89

Bromides

Chemical Structure| 220141-72-0

[ 220141-72-0 ]

5-(Bromomethyl)-1,2,3-trifluorobenzene

Similarity: 0.96

Chemical Structure| 456-41-7

[ 456-41-7 ]

1-(Bromomethyl)-3-fluorobenzene

Similarity: 0.93

Chemical Structure| 141776-91-2

[ 141776-91-2 ]

3,5-Difluorobenzyl bromide

Similarity: 0.89

Chemical Structure| 459-46-1

[ 459-46-1 ]

4-Fluorobenzyl bromide

Similarity: 0.89

Benzyl Bromides

Chemical Structure| 220141-72-0

[ 220141-72-0 ]

5-(Bromomethyl)-1,2,3-trifluorobenzene

Similarity: 0.96

Chemical Structure| 212268-39-8

[ 212268-39-8 ]

1-(Bromomethyl)-3-fluoro-5-methylbenzene

Similarity: 0.93

Chemical Structure| 456-41-7

[ 456-41-7 ]

1-(Bromomethyl)-3-fluorobenzene

Similarity: 0.93

Chemical Structure| 141776-91-2

[ 141776-91-2 ]

3,5-Difluorobenzyl bromide

Similarity: 0.89

Chemical Structure| 459-46-1

[ 459-46-1 ]

4-Fluorobenzyl bromide

Similarity: 0.89