Home Cart 0 Sign in  
X

[ CAS No. 1208318-08-4 ] {[proInfo.proName]}

,{[proInfo.pro_purity]}
Cat. No.: {[proInfo.prAm]}
3d Animation Molecule Structure of 1208318-08-4
Chemical Structure| 1208318-08-4
Chemical Structure| 1208318-08-4
Structure of 1208318-08-4 * Storage: {[proInfo.prStorage]}
Cart0 Add to My Favorites Add to My Favorites Bulk Inquiry Inquiry Add To Cart

Quality Control of [ 1208318-08-4 ]

Related Doc. of [ 1208318-08-4 ]

Alternatived Products of [ 1208318-08-4 ]

Product Details of [ 1208318-08-4 ]

CAS No. :1208318-08-4 MDL No. :MFCD19441370
Formula : C15H17BrO4 Boiling Point : -
Linear Structure Formula :- InChI Key :VGGJLBJOBCTBJD-UHFFFAOYSA-N
M.W :341.20 Pubchem ID :58297650
Synonyms :

Calculated chemistry of [ 1208318-08-4 ]

Physicochemical Properties

Num. heavy atoms : 20
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.4
Num. rotatable bonds : 9
Num. H-bond acceptors : 4.0
Num. H-bond donors : 0.0
Molar Refractivity : 79.47
TPSA : 60.44 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.95 cm/s

Lipophilicity

Log Po/w (iLOGP) : 3.06
Log Po/w (XLOGP3) : 2.01
Log Po/w (WLOGP) : 3.32
Log Po/w (MLOGP) : 2.39
Log Po/w (SILICOS-IT) : 4.14
Consensus Log Po/w : 2.99

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.85
Solubility : 0.482 mg/ml ; 0.00141 mol/l
Class : Soluble
Log S (Ali) : -2.91
Solubility : 0.423 mg/ml ; 0.00124 mol/l
Class : Soluble
Log S (SILICOS-IT) : -5.21
Solubility : 0.00209 mg/ml ; 0.00000612 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.16

Safety of [ 1208318-08-4 ]

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 [ 1208318-08-4 ]

* 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 [ 1208318-08-4 ]
  • Downstream synthetic route of [ 1208318-08-4 ]

[ 1208318-08-4 ] Synthesis Path-Upstream   1~4

  • 1
  • [ 132434-53-8 ]
  • [ 1208318-08-4 ]
YieldReaction ConditionsOperation in experiment
28% With hydrogen bromide In ethanol; water for 8 h; Reflux Step 2: Synthesis of ethyl 7-(4-bromophenyl)-4,7-dioxoheptanoate (5B) (0179) To a solution of compound 1-(4-bromophenyl)-3-(furan-2-yl)prop-2-en-1-one (5A) (20.0 g, 72.2 mmol) in ethanol (160 mL) was added HBr (48percent in water, 40 mL). The resultant mixture was stirred under reflux for 8 h, and then the reaction solution was concentrated in vacuo. To the residue was added sat. NaHCO3 to PH=7 and extracted with EA. The combined organic layers were washed with brine, dried over MgSO4, concentrated and purified by silica gel column chromatography (PE:EA=5:1) to afford ethyl 7-(4-bromophenyl)-4,7-dioxoheptanoate (5B) as a yellow solid (7.0 g, 28percent).
Reference: [1] Patent: US9138427, 2015, B2, . Location in patent: Page/Page column 219
  • 2
  • [ 98-01-1 ]
  • [ 1208318-08-4 ]
Reference: [1] Bioorganic and Medicinal Chemistry Letters, 2012, vol. 22, # 6, p. 2338 - 2342
[2] Patent: US9138427, 2015, B2,
  • 3
  • [ 99-90-1 ]
  • [ 1208318-08-4 ]
Reference: [1] Bioorganic and Medicinal Chemistry Letters, 2012, vol. 22, # 6, p. 2338 - 2342
[2] Patent: US9138427, 2015, B2,
  • 4
  • [ 132434-53-8 ]
  • [ 64-17-5 ]
  • [ 1208318-08-4 ]
Reference: [1] Bioorganic and Medicinal Chemistry Letters, 2012, vol. 22, # 6, p. 2338 - 2342
Same Skeleton Products
Historical Records

Related Functional Groups of
[ 1208318-08-4 ]

Aryls

Chemical Structure| 26510-95-2

[ 26510-95-2 ]

Ethyl 3-(4-bromophenyl)-3-oxopropanoate

Similarity: 0.98

Chemical Structure| 21575-91-7

[ 21575-91-7 ]

Ethyl 3-(3-bromophenyl)-3-oxopropanoate

Similarity: 0.96

Chemical Structure| 30913-86-1

[ 30913-86-1 ]

Methyl 4-(4-bromophenyl)-4-oxobutanoate

Similarity: 0.96

Chemical Structure| 105986-54-7

[ 105986-54-7 ]

Ethyl 4-(4-bromophenyl)butanoate

Similarity: 0.88

Chemical Structure| 40640-98-0

[ 40640-98-0 ]

Ethyl 3-(4-bromophenyl)propanoate

Similarity: 0.88

Bromides

Chemical Structure| 26510-95-2

[ 26510-95-2 ]

Ethyl 3-(4-bromophenyl)-3-oxopropanoate

Similarity: 0.98

Chemical Structure| 21575-91-7

[ 21575-91-7 ]

Ethyl 3-(3-bromophenyl)-3-oxopropanoate

Similarity: 0.96

Chemical Structure| 30913-86-1

[ 30913-86-1 ]

Methyl 4-(4-bromophenyl)-4-oxobutanoate

Similarity: 0.96

Chemical Structure| 105986-54-7

[ 105986-54-7 ]

Ethyl 4-(4-bromophenyl)butanoate

Similarity: 0.88

Chemical Structure| 40640-98-0

[ 40640-98-0 ]

Ethyl 3-(4-bromophenyl)propanoate

Similarity: 0.88

Esters

Chemical Structure| 26510-95-2

[ 26510-95-2 ]

Ethyl 3-(4-bromophenyl)-3-oxopropanoate

Similarity: 0.98

Chemical Structure| 21575-91-7

[ 21575-91-7 ]

Ethyl 3-(3-bromophenyl)-3-oxopropanoate

Similarity: 0.96

Chemical Structure| 30913-86-1

[ 30913-86-1 ]

Methyl 4-(4-bromophenyl)-4-oxobutanoate

Similarity: 0.96

Chemical Structure| 105986-54-7

[ 105986-54-7 ]

Ethyl 4-(4-bromophenyl)butanoate

Similarity: 0.88

Chemical Structure| 40640-98-0

[ 40640-98-0 ]

Ethyl 3-(4-bromophenyl)propanoate

Similarity: 0.88

Ketones

Chemical Structure| 26510-95-2

[ 26510-95-2 ]

Ethyl 3-(4-bromophenyl)-3-oxopropanoate

Similarity: 0.98

Chemical Structure| 21575-91-7

[ 21575-91-7 ]

Ethyl 3-(3-bromophenyl)-3-oxopropanoate

Similarity: 0.96

Chemical Structure| 30913-86-1

[ 30913-86-1 ]

Methyl 4-(4-bromophenyl)-4-oxobutanoate

Similarity: 0.96

Chemical Structure| 6340-79-0

[ 6340-79-0 ]

3-(4-Bromobenzoyl)propionic acid

Similarity: 0.88

Chemical Structure| 35333-26-7

[ 35333-26-7 ]

5-(4-Bromophenyl)-5-oxopentanoic acid

Similarity: 0.88