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[ CAS No. 50530-12-6 ] {[proInfo.proName]}

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Chemical Structure| 50530-12-6
Chemical Structure| 50530-12-6
Structure of 50530-12-6 * Storage: {[proInfo.prStorage]}

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Product Details of [ 50530-12-6 ]

CAS No. :50530-12-6 MDL No. :MFCD00014388
Formula : C10H19BrO2 Boiling Point : -
Linear Structure Formula :- InChI Key :PGVRSPIEZYGOAD-UHFFFAOYSA-N
M.W : 251.16 Pubchem ID :142712
Synonyms :

Calculated chemistry of [ 50530-12-6 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.9
Num. rotatable bonds : 9
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 59.83
TPSA : 37.3 ?2

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) : -5.0 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.71
Log Po/w (XLOGP3) : 3.99
Log Po/w (WLOGP) : 3.59
Log Po/w (MLOGP) : 3.01
Log Po/w (SILICOS-IT) : 3.25
Consensus Log Po/w : 3.31

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 0.0
Bioavailability Score : 0.56

Water Solubility

Log S (ESOL) : -3.32
Solubility : 0.121 mg/ml ; 0.000482 mol/l
Class : Soluble
Log S (Ali) : -4.47
Solubility : 0.00841 mg/ml ; 0.0000335 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -3.75
Solubility : 0.0443 mg/ml ; 0.000176 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 2.62

Safety of [ 50530-12-6 ]

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 [ 50530-12-6 ]

* 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.

  • Downstream synthetic route of [ 50530-12-6 ]

[ 50530-12-6 ] Synthesis Path-Downstream   1~2

  • 1
  • [ 50530-12-6 ]
  • [ 13108-19-5 ]
YieldReaction ConditionsOperation in experiment
100% With ammonia; In water; at 20℃; for 24h; 10-bromodecanoic acid (2.51 gr, 10 mmol) was added to a round bottom flask containing 80 mL of aqueous ammonium hydroxide (25percent NH3). The resulting mixture was stirred for 24 hours at room temperature, after which the aqueous solution was evaporated under reduced pressure, resulting in 8b as a white solid at quantitative yield. 1H-NMR (200 MHz, CD3OD): 1.25-1.4 (m; 10H), 1.5-1.7 (m; 4H), 2.15 (t; /= 7.38 Hz; 2H), 2.89 (t; /= 7.48 Hz; 2H).
With ammonium hydroxide; water; at 20℃; for 24h; In a 250-mL round-bottom flask equipped with a magnetic stirbar, 10-bromodecanoic acid (2.51 g, 10.0 mmol) was dissolved in 80 mL of aqueous ammonium hydroxide (25percent NH3). The solution was stirred for 24 h at rt.Thereafter, the mixture was concentrated in vacuo to yield a white solid that was used without further purification.
1 g With ammonium hydroxide; In water; at 20 - 45℃; for 5.25h; A 250-mL round-bottom flask was charged with 5.0 g of 10-bromodecanoic acid from Example 2 and 100 mL of ammonium hydroxide (28percent in water). The suspension was stirred at 20 °C for 3 hours. The suspension was heated to about 45 °C for 15 minutes. The mixture was then stirred at ambient temperature for 2 hours, then filtered. The filter cake was washed with water and 50percent isopropanol. The resulting solid was dried in vacuo to give a white powder (about 1 g). The chemical shifts for the NMR were as follows (relative to TMS): 1.35 (s, 10H), 1.63-1.70 (m, 4H), 2.05-2.07 (m, 2H), 2.36-2.40 (m, 2H), 3.03-3.07 (m, 2H), 1 1.75 (approx., s, 1H).
  • 2
  • [ 50530-12-6 ]
  • [ 2848-01-3 ]
  • C25H34O4P(1+)*Br(1-) [ No CAS ]
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