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[ CAS No. 191111-27-0 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 191111-27-0
Chemical Structure| 191111-27-0
Chemical Structure| 191111-27-0
Structure of 191111-27-0 * Storage: {[proInfo.prStorage]}
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Quality Control of [ 191111-27-0 ]

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Product Details of [ 191111-27-0 ]

CAS No. :191111-27-0 MDL No. :MFCD13190094
Formula : C13H21NO5 Boiling Point : -
Linear Structure Formula :- InChI Key :CANDWIFYKYTEKB-UHFFFAOYSA-N
M.W : 271.31 Pubchem ID :57190358
Synonyms :

Calculated chemistry of [ 191111-27-0 ]

Physicochemical Properties

Num. heavy atoms : 19
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.77
Num. rotatable bonds : 6
Num. H-bond acceptors : 5.0
Num. H-bond donors : 1.0
Molar Refractivity : 68.53
TPSA : 81.7 Ų

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) : -7.33 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.37
Log Po/w (XLOGP3) : 0.88
Log Po/w (WLOGP) : 1.57
Log Po/w (MLOGP) : 0.67
Log Po/w (SILICOS-IT) : 1.49
Consensus Log Po/w : 1.39

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.68
Solubility : 5.66 mg/ml ; 0.0209 mol/l
Class : Very soluble
Log S (Ali) : -2.18
Solubility : 1.79 mg/ml ; 0.00661 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.45
Solubility : 0.956 mg/ml ; 0.00352 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 2.69

Safety of [ 191111-27-0 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 191111-27-0 ]

* 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.

  • Upstream synthesis route of [ 191111-27-0 ]
  • Downstream synthetic route of [ 191111-27-0 ]

[ 191111-27-0 ] Synthesis Path-Upstream   1~3

  • 1
  • [ 191110-78-8 ]
  • [ 191111-27-0 ]
YieldReaction ConditionsOperation in experiment
91.6% With 4-methylmorpholine N-oxide In dichloromethane; acetonitrile at 20℃; for 1 h; Molecular sieve Tetrapropyl ammonium perruthenate (26 mg, 0.075 mmol) was added in one portion to a stirring mixture of alcohols (23) (410 mg, 1.5 mmol), N-methyl-morpholine N-oxide (264 mg, 2.25 mmol) and 750 mg 4A molecular sieves in 15 ml of 10percent acetonitrile in dichloromethane under argon. The reaction was stirred at rt for 1 hr then the solvent was removed under reduced pressure. The resulting residue was taken into dichloromethane and purified with silica gel column chromatography (30percent ethyl acetate in hexane). The ketone (24), 372 mg (91.6percent), was obtained as a white solid. 1H NMR (CD3OD) δ: 1.43 [9H, s, -C(CH3)3], 2.32-2.42 (8H, m, 4.x.-CH2-), 3.74 (3H, s, COCH3), 5.04 (1H, br, NH).
Reference: [1] Patent: US2006/292073, 2006, A1, . Location in patent: Page/Page column 12
  • 2
  • [ 74-88-4 ]
  • [ 191111-27-0 ]
Reference: [1] Patent: US2011/46148, 2011, A1, . Location in patent: Page/Page column 12
  • 3
  • [ 18107-18-1 ]
  • [ 191111-27-0 ]
YieldReaction ConditionsOperation in experiment
1.01 g at 20℃; To an ice cooled solution of 1 -((tert-butoxycarbonyl)amino)-4- oxocyclohexanecarboxylic acid (988 mg, 3.72 mmol) in methanol (15 mL) was added 2 M Trimethylsilyldiazomethane in hexanes (7.45 mL, 14.90 mmol) dropwise until the solution became light yellow. Stirred it at rt overnight. Removed the volatiles in vacuo. The residue (1.2 g) was purified by FCC (90 g silica gel cartridge), eluted with gradient 20percent~50percent EtOAc-Hexanes to afford Cap W-18 Step A (1.01 g) as white solid. 1H NMR (400MHz, CDC13) δ 4.93 (s, 1H), 3.84 - 3.73 (m, 3H), 2.59 - 2.19 (m, 8H), 1.56 - 1.39 (m, 9H)
Reference: [1] Patent: WO2015/5901, 2015, A1, . Location in patent: Page/Page column 604
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