Home Cart 0 Sign in  

[ CAS No. 41225-63-2 ] {[proInfo.proName]}

,{[proInfo.pro_purity]}
Cat. No.: {[proInfo.prAm]}
Chemical Structure| 41225-63-2
Chemical Structure| 41225-63-2
Structure of 41225-63-2 * Storage: {[proInfo.prStorage]}
Cart0 Add to My Favorites Add to My Favorites Bulk Inquiry Inquiry Add To Cart

Quality Control of [ 41225-63-2 ]

Related Doc. of [ 41225-63-2 ]

Alternatived Products of [ 41225-63-2 ]

Product Details of [ 41225-63-2 ]

CAS No. :41225-63-2 MDL No. :MFCD10697711
Formula : C11H15NO Boiling Point : -
Linear Structure Formula :- InChI Key :MICFULKXEILLAF-UHFFFAOYSA-N
M.W : 177.24 Pubchem ID :14995930
Synonyms :

Calculated chemistry of [ 41225-63-2 ]

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.45
Num. rotatable bonds : 2
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 53.7
TPSA : 29.96 Ų

Pharmacokinetics

GI absorption : High
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) : -5.58 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.42
Log Po/w (XLOGP3) : 2.54
Log Po/w (WLOGP) : 2.58
Log Po/w (MLOGP) : 1.37
Log Po/w (SILICOS-IT) : 2.84
Consensus Log Po/w : 2.35

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.75
Solubility : 0.316 mg/ml ; 0.00178 mol/l
Class : Soluble
Log S (Ali) : -2.82
Solubility : 0.271 mg/ml ; 0.00153 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.57
Solubility : 0.0479 mg/ml ; 0.00027 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.6

Safety of [ 41225-63-2 ]

Signal Word:Warning Class:
Precautionary Statements:P261-P264-P271-P280-P302+P352-P304+P340-P305+P351+P338-P312-P362-P403+P233-P501 UN#:
Hazard Statements:H315-H319-H335 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 41225-63-2 ]

* 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 [ 41225-63-2 ]

[ 41225-63-2 ] Synthesis Path-Downstream   1~2

  • 1
  • [ 3978-81-2 ]
  • [ 127-17-3 ]
  • [ 41225-63-2 ]
YieldReaction ConditionsOperation in experiment
60% With ammonium peroxodisulphate; sulfuric acid; silver(I) nitrate In dichloromethane; water monomer at 0℃; Reflux;
50% With ammonium peroxodisulphate; silver(I) nitrate In dichloromethane; water monomer
30% With ammonium peroxodisulphate; sulfuric acid; silver(I) nitrate In dichloromethane; water monomer at 0 - 20℃; for 4.25h; Reflux;
22% With ammonium peroxodisulphate; sulfuric acid; silver(I) nitrate In dichloromethane; water monomer at 0℃; for 5h; Reflux;
With ammonium peroxodisulphate; sulfuric acid; silver(I) nitrate In dichloromethane; water monomer Reflux;
With ammonium peroxodisulphate; sulfuric acid; silver(I) nitrate In dichloromethane; water monomer

  • 2
  • [ 23569-17-7 ]
  • [ 41225-63-2 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1.1: triethylamine / acetonitrile / 25 h / 100 °C 2.1: diethyl ether; benzene / 1.5 h / 0 °C 2.2: 26 h / 20 °C
Same Skeleton Products
Historical Records