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[ CAS No. 410536-97-9 ] {[proInfo.proName]}

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Chemical Structure| 410536-97-9
Chemical Structure| 410536-97-9
Structure of 410536-97-9 * Storage: {[proInfo.prStorage]}

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Product Details of [ 410536-97-9 ]

CAS No. :410536-97-9 MDL No. :MFCD00810186
Formula : C26H22N2O2 Boiling Point : -
Linear Structure Formula :- InChI Key :UXJFDYIHRJGPFS-UHFFFAOYSA-N
M.W : 394.47 Pubchem ID :2827646
Synonyms :
Sir Two Inhibitor Naphthol
Chemical Name :2-(((2-Hydroxynaphthalen-1-yl)methylene)amino)-N-(1-phenylethyl)benzamide

Calculated chemistry of [ 410536-97-9 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 30
Num. arom. heavy atoms : 22
Fraction Csp3 : 0.08
Num. rotatable bonds : 6
Num. H-bond acceptors : 3.0
Num. H-bond donors : 2.0
Molar Refractivity : 121.96
TPSA : 61.69 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : Yes
CYP1A2 inhibitor : No
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : Yes
Log Kp (skin permeation) : -4.95 cm/s

Lipophilicity

Log Po/w (iLOGP) : 3.51
Log Po/w (XLOGP3) : 5.29
Log Po/w (WLOGP) : 5.46
Log Po/w (MLOGP) : 4.06
Log Po/w (SILICOS-IT) : 5.74
Consensus Log Po/w : 4.81

Druglikeness

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

Water Solubility

Log S (ESOL) : -5.77
Solubility : 0.000678 mg/ml ; 0.00000172 mol/l
Class : Moderately soluble
Log S (Ali) : -6.34
Solubility : 0.000182 mg/ml ; 0.000000461 mol/l
Class : Poorly soluble
Log S (SILICOS-IT) : -8.99
Solubility : 0.000000406 mg/ml ; 0.000000001 mol/l
Class : Poorly soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 3.39

Safety of [ 410536-97-9 ]

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 [ 410536-97-9 ]

* 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 [ 410536-97-9 ]

[ 410536-97-9 ] Synthesis Path-Downstream   1~3

  • 1
  • [ 85592-80-9 ]
  • [ 708-06-5 ]
  • [ 410536-97-9 ]
YieldReaction ConditionsOperation in experiment
94% With acetic acid; In ethanol; benzene; at 80.0℃; Catalytic reduction of known (R/S)-, (R)-, and (S)-2-nitro-N-(1-phenylethyl)benzamides 20-2237,38 prepared by standard methods afforded the corresponding (R/S)-,37 (R)-, and (S)-2-aminobenzamides 23-25, which were in turn condensed with 2-hydroxy-1-naphtaldehyde in acidic medium to give sirtinol 1 and (R)- and (S)-sirtinol, 9 and 10 respectively (Scheme 3).
  • 2
  • [ 118-48-9 ]
  • [ 618-36-0 ]
  • [ 708-06-5 ]
  • [ 410536-97-9 ]
YieldReaction ConditionsOperation in experiment
87% With water; at 20.0℃; for 3.0h;Green chemistry; General procedure: A mixture of isatoic anhydride (1 mmol), amine (1 mmol), and aromatic aldehyde (1 mmol) in H2O (5 mL) was stirred at room temperature for 2-3 h. After the completion of reaction (checked by TLC), the precipitate was filtered off and recrystallized from ethanol to give the pure compound 6
  • 3
  • [ 410536-97-9 ]
  • C26H21FN2O4S [ No CAS ]
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