Home Cart 0 Sign in  

[ CAS No. 15399-05-0 ] {[proInfo.proName]}

,{[proInfo.pro_purity]}
Cat. No.: {[proInfo.prAm]}
Chemical Structure| 15399-05-0
Chemical Structure| 15399-05-0
Structure of 15399-05-0 * Storage: {[proInfo.prStorage]}
Cart0 Add to My Favorites Add to My Favorites Bulk Inquiry Inquiry Add To Cart

Quality Control of [ 15399-05-0 ]

Related Doc. of [ 15399-05-0 ]

Alternatived Products of [ 15399-05-0 ]

Product Details of [ 15399-05-0 ]

CAS No. :15399-05-0 MDL No. :MFCD00128177
Formula : C11H14O3 Boiling Point : -
Linear Structure Formula :- InChI Key :HBOGUIFRIAXYNB-UHFFFAOYSA-N
M.W : 194.23 Pubchem ID :6429708
Synonyms :

Calculated chemistry of [ 15399-05-0 ]

Physicochemical Properties

Num. heavy atoms : 14
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.36
Num. rotatable bonds : 5
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 53.08
TPSA : 46.53 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) : -6.06 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.86
Log Po/w (XLOGP3) : 2.01
Log Po/w (WLOGP) : 1.15
Log Po/w (MLOGP) : 1.7
Log Po/w (SILICOS-IT) : 1.98
Consensus Log Po/w : 1.74

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.3
Solubility : 0.979 mg/ml ; 0.00504 mol/l
Class : Soluble
Log S (Ali) : -2.61
Solubility : 0.472 mg/ml ; 0.00243 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.76
Solubility : 0.338 mg/ml ; 0.00174 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.08

Safety of [ 15399-05-0 ]

Signal Word:Warning Class:
Precautionary Statements:P264-P280-P302+P352-P305+P351+P338-P332+P313-P337+P313-P362 UN#:
Hazard Statements:H315-H319 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 15399-05-0 ]

* 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.

  • Downstream synthetic route of [ 15399-05-0 ]

[ 15399-05-0 ] Synthesis Path-Downstream   1~4

  • 1
  • [ 121-39-1 ]
  • [ 15399-05-0 ]
  • 3
  • [ 348-62-9 ]
  • [ 15399-05-0 ]
  • [ 1363378-57-7 ]
  • 4
  • [ 348-62-9 ]
  • [ 15399-05-0 ]
  • [ 1363378-73-7 ]
YieldReaction ConditionsOperation in experiment
59% With di-isopropyl azodicarboxylate; In toluene; at 20℃;Inert atmosphere; Cooling with ice; General procedure: To an ice-bath cooled suspension of Ph3P-PS (2% DVB, 3 mmol g-1, 13.8 mmol) in anhydrous toluene (35 mL) was added dropwise a solution of diisopropylazodicarboxylate (DIAD, 13.5 mmol) in anhydrous toluene (35 mL). The resulting mixture was stirred for 0.5 h. A solution of racemic or (R)-ethyl phenyllactate (11 mmol) in anhydrous toluene (50 mL) and corresponding phenol (10 mmol) was added at room temperature. The reaction mixture was stirred overnight at rt, under N2 atmosphere. The solid was filtered off and the filtrate was evaporated to dryness. The residue was chromatographed on silica gel column (petroleum ether/ethyl acetate 9:1 or 8:2 as eluent), affording the desired compounds as pale yellow oils in 58-92% yields.
Same Skeleton Products
Historical Records