Home Cart 0 Sign in  
X

[ CAS No. 86505-94-4 ] {[proInfo.proName]}

,{[proInfo.pro_purity]}
Cat. No.: {[proInfo.prAm]}
3d Animation Molecule Structure of 86505-94-4
Chemical Structure| 86505-94-4
Chemical Structure| 86505-94-4
Structure of 86505-94-4 * Storage: {[proInfo.prStorage]}
Cart0 Add to My Favorites Add to My Favorites Bulk Inquiry Inquiry Add To Cart

Quality Control of [ 86505-94-4 ]

Related Doc. of [ 86505-94-4 ]

Alternatived Products of [ 86505-94-4 ]

Product Details of [ 86505-94-4 ]

CAS No. :86505-94-4 MDL No. :MFCD01763810
Formula : C8H8FNO2 Boiling Point : -
Linear Structure Formula :- InChI Key :VKJYAPKCOSGXAD-UHFFFAOYSA-N
M.W : 169.15 Pubchem ID :2818492
Synonyms :

Calculated chemistry of [ 86505-94-4 ]

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.12
Num. rotatable bonds : 2
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 42.08
TPSA : 52.32 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) : -6.1 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.55
Log Po/w (XLOGP3) : 1.73
Log Po/w (WLOGP) : 1.62
Log Po/w (MLOGP) : 1.75
Log Po/w (SILICOS-IT) : 1.4
Consensus Log Po/w : 1.61

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.22
Solubility : 1.03 mg/ml ; 0.00607 mol/l
Class : Soluble
Log S (Ali) : -2.45
Solubility : 0.607 mg/ml ; 0.00359 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.39
Solubility : 0.692 mg/ml ; 0.00409 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.26

Safety of [ 86505-94-4 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 86505-94-4 ]

* 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 [ 86505-94-4 ]
  • Downstream synthetic route of [ 86505-94-4 ]

[ 86505-94-4 ] Synthesis Path-Upstream   1~10

  • 1
  • [ 434-76-4 ]
  • [ 18107-18-1 ]
  • [ 86505-94-4 ]
YieldReaction ConditionsOperation in experiment
100% at 20℃; for 1.5 h; Example 134 Synthesis of (+/-)-Isopropyl 5- [acetyl- (3, 5-bistrifluoromethylbenzyl) amino]-6-fluor- tetrahydrobenzo [b] azepine-1-carboxylate Step 1. Preparation of 2-Amino-6-fluor-benzoic acid methyl ester Dissolve 2-Amino-6-fluoro-benzoic acid (3.00 g, 19.3 mmol) in ethylacetate (59 mL) and ethanol (59 mL) and add (trimethylsilyl) diazomethane (19.3 mL, 38.68 mmol, 2M in hexane) at room temperature and stir the solution for 1 h 30 min. Remove the solvent under reduced pressure to afford the title compound (3.26 g, quantitative). MS (ES+): 170 (M+H).
Reference: [1] Patent: WO2005/37796, 2005, A1, . Location in patent: Page/Page column 131
  • 2
  • [ 212189-78-1 ]
  • [ 86505-94-4 ]
Reference: [1] Patent: US2006/94707, 2006, A1, . Location in patent: Page/Page column 66
[2] Patent: US2007/259850, 2007, A1, . Location in patent: Page/Page column 100
  • 3
  • [ 67-56-1 ]
  • [ 78755-94-9 ]
  • [ 86505-94-4 ]
YieldReaction ConditionsOperation in experiment
99% for 24 h; Heating / reflux A solution of 48b (28.1 g, 155 mmol) and DMAP (1.89 g, 15.5 mmol) in MeOH (500 mL) is heated at reflux for 24 h. The cooled reaction mixture is concentrated under reduced pressure and diluted with EtOAc (200 mL). The resulting solution is washed twice with phosphate buffer pH 6.0, dried (MgSO4), filtered and concentrated under reduced pressure to give compound 48c (26.1 g, 99percent yield).
Reference: [1] Patent: WO2009/62289, 2009, A1, . Location in patent: Page/Page column 121; 122
  • 4
  • [ 67-56-1 ]
  • [ 434-76-4 ]
  • [ 86505-94-4 ]
Reference: [1] Patent: EP1598343, 2005, A1, . Location in patent: Page/Page column 55
[2] Journal of Medicinal Chemistry, 2013, vol. 56, # 21, p. 8332 - 8338
  • 5
  • [ 67-56-1 ]
  • [ 77326-36-4 ]
  • [ 86505-94-4 ]
Reference: [1] Chimia, 2004, vol. 58, # 3, p. 117 - 122
  • 6
  • [ 186581-53-3 ]
  • [ 434-76-4 ]
  • [ 86505-94-4 ]
Reference: [1] Journal of Organic Chemistry, 2010, vol. 75, # 20, p. 7033 - 7036
  • 7
  • [ 434-76-4 ]
  • [ 86505-94-4 ]
Reference: [1] Patent: WO2009/62289, 2009, A1,
  • 8
  • [ 1194-65-6 ]
  • [ 86505-94-4 ]
Reference: [1] Chimia, 2004, vol. 58, # 3, p. 117 - 122
  • 9
  • [ 1897-52-5 ]
  • [ 86505-94-4 ]
Reference: [1] Chimia, 2004, vol. 58, # 3, p. 117 - 122
  • 10
  • [ 86505-94-4 ]
  • [ 221285-25-2 ]
Reference: [1] Patent: EP1598343, 2005, A1, . Location in patent: Page/Page column 55
[2] Patent: US2006/94707, 2006, A1, . Location in patent: Page/Page column 66
[3] Patent: US2007/259850, 2007, A1, . Location in patent: Page/Page column 100
Same Skeleton Products
Historical Records

Related Functional Groups of
[ 86505-94-4 ]

Fluorinated Building Blocks

Chemical Structure| 379228-57-6

[ 379228-57-6 ]

Methyl 2-amino-4,6-difluorobenzoate

Similarity: 0.97

Chemical Structure| 1147107-15-0

[ 1147107-15-0 ]

Ethyl 2-amino-4,6-difluorobenzoate

Similarity: 0.94

Chemical Structure| 434-76-4

[ 434-76-4 ]

2-Amino-6-fluorobenzoic acid

Similarity: 0.92

Chemical Structure| 391-93-5

[ 391-93-5 ]

Ethyl 2-amino-5-fluorobenzoate

Similarity: 0.91

Chemical Structure| 117324-05-7

[ 117324-05-7 ]

Ethyl 2-amino-4-fluorobenzoate

Similarity: 0.90

Aryls

Chemical Structure| 379228-57-6

[ 379228-57-6 ]

Methyl 2-amino-4,6-difluorobenzoate

Similarity: 0.97

Chemical Structure| 1147107-15-0

[ 1147107-15-0 ]

Ethyl 2-amino-4,6-difluorobenzoate

Similarity: 0.94

Chemical Structure| 434-76-4

[ 434-76-4 ]

2-Amino-6-fluorobenzoic acid

Similarity: 0.92

Chemical Structure| 391-93-5

[ 391-93-5 ]

Ethyl 2-amino-5-fluorobenzoate

Similarity: 0.91

Chemical Structure| 117324-05-7

[ 117324-05-7 ]

Ethyl 2-amino-4-fluorobenzoate

Similarity: 0.90

Esters

Chemical Structure| 379228-57-6

[ 379228-57-6 ]

Methyl 2-amino-4,6-difluorobenzoate

Similarity: 0.97

Chemical Structure| 1147107-15-0

[ 1147107-15-0 ]

Ethyl 2-amino-4,6-difluorobenzoate

Similarity: 0.94

Chemical Structure| 391-93-5

[ 391-93-5 ]

Ethyl 2-amino-5-fluorobenzoate

Similarity: 0.91

Chemical Structure| 117324-05-7

[ 117324-05-7 ]

Ethyl 2-amino-4-fluorobenzoate

Similarity: 0.90

Chemical Structure| 73792-08-2

[ 73792-08-2 ]

Methyl 4-amino-2-fluorobenzoate

Similarity: 0.90

Amines

Chemical Structure| 379228-57-6

[ 379228-57-6 ]

Methyl 2-amino-4,6-difluorobenzoate

Similarity: 0.97

Chemical Structure| 1147107-15-0

[ 1147107-15-0 ]

Ethyl 2-amino-4,6-difluorobenzoate

Similarity: 0.94

Chemical Structure| 434-76-4

[ 434-76-4 ]

2-Amino-6-fluorobenzoic acid

Similarity: 0.92

Chemical Structure| 391-93-5

[ 391-93-5 ]

Ethyl 2-amino-5-fluorobenzoate

Similarity: 0.91

Chemical Structure| 117324-05-7

[ 117324-05-7 ]

Ethyl 2-amino-4-fluorobenzoate

Similarity: 0.90