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[ CAS No. 19065-49-7 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 19065-49-7
Chemical Structure| 19065-49-7
Structure of 19065-49-7 * Storage: {[proInfo.prStorage]}

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Product Details of [ 19065-49-7 ]

CAS No. :19065-49-7 MDL No. :MFCD00190597
Formula : C7H15NO Boiling Point : No data available
Linear Structure Formula :- InChI Key :GLXOHWLGZMRLRM-UHFFFAOYSA-N
M.W : 129.20 Pubchem ID :10975509
Synonyms :

Calculated chemistry of [ 19065-49-7 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 9
Num. arom. heavy atoms : 0
Fraction Csp3 : 1.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 41.62
TPSA : 23.47 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.74 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.84
Log Po/w (XLOGP3) : 0.49
Log Po/w (WLOGP) : 0.08
Log Po/w (MLOGP) : 0.57
Log Po/w (SILICOS-IT) : 0.76
Consensus Log Po/w : 0.75

Druglikeness

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

Water Solubility

Log S (ESOL) : -0.95
Solubility : 14.5 mg/ml ; 0.112 mol/l
Class : Very soluble
Log S (Ali) : -0.55
Solubility : 36.2 mg/ml ; 0.28 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -0.43
Solubility : 48.3 mg/ml ; 0.374 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.87

Safety of [ 19065-49-7 ]

Signal Word:Warning Class:
Precautionary Statements:P261-P305+P351+P338 UN#:
Hazard Statements:H315-H319-H335 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 19065-49-7 ]

* 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 [ 19065-49-7 ]

[ 19065-49-7 ] Synthesis Path-Downstream   1~1

  • 1
  • [ 19065-49-7 ]
  • [ 3684-12-6 ]
  • [ 1233327-22-4 ]
YieldReaction ConditionsOperation in experiment
20% With benzotriazol-1-ol; dicyclohexyl-carbodiimide; In tetrahydrofuran; at 20℃;Inert atmosphere; A mixture of <strong>[3684-12-6]2-phenyl-2-(phenylamino)acetic acid</strong> (II) (175 mg, 0.77 mmol), DCC (192 mg, 0.92 mmol), HOBt (124 mg, 0.92 mmol) and 1-methyl- azepan-4-ol (100 mg, 0.77 mmol) in dry THF (100 mL) is stirred at RT overnight under nitrogen flowstream (UPLC-MS monitoring: complete conversion). The solvent is evaporated and the residue is taken up with aq. HCl and washed with EtOAc. The aqueous phase is basifed with NaHCO3 and extracted with DCM (three times). The organic layers are combined, dried over Na2SO4, filtered and evaporated to dryness. The resulting crude is first purified by flash chromatography (DCM to DCM/MeOH=95/5) and then by preparative LC-MS. The purified compound is partitioned between sat. NaHCO3 and DCM, the organic phase is dried over Na2SO4, filtered and evaporated under vacuum to give 53 mg of the title compound as brown oil (20% yield, mixture of diastereoisomers).1H NMR (300 MHz, CHLOROFORM-d) ppm: 12.76 (br. s., 1 H), 7.30 - 7.62 (m, 6 H), 7.07 - 7.23 (m, 2 H), 6.50 - 6.84 (m, 3 H), 5.15 - 5.39 (m, 1 H), 5.09 (d, 1 H), 3.21 - 3.79 (m, 2 H), 2.60 (d, 3 H), 1.80 - 3.15 (m, 8 H);LC-MS (ESI POS): 339.2 (MH+).
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