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[ CAS No. 196929-78-9 ] {[proInfo.proName]}

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Chemical Structure| 196929-78-9
Chemical Structure| 196929-78-9
Structure of 196929-78-9 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 196929-78-9 ]

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Product Details of [ 196929-78-9 ]

CAS No. :196929-78-9 MDL No. :MFCD05861479
Formula : C4H11NOS Boiling Point : -
Linear Structure Formula :- InChI Key :CESUXLKAADQNTB-SSDOTTSWSA-N
M.W : 121.20 Pubchem ID :10964479
Synonyms :
(R)-2-Methylpropane-2-sulfinamide
Chemical Name :(R)-2-Methyl-2-propanesulfinamide

Calculated chemistry of [ 196929-78-9 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 7
Num. arom. heavy atoms : 0
Fraction Csp3 : 1.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 32.36
TPSA : 62.3 ?2

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) : -7.02 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.1
Log Po/w (XLOGP3) : 0.03
Log Po/w (WLOGP) : 1.27
Log Po/w (MLOGP) : 0.49
Log Po/w (SILICOS-IT) : -1.04
Consensus Log Po/w : 0.37

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 2.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -0.54
Solubility : 34.6 mg/ml ; 0.286 mol/l
Class : Very soluble
Log S (Ali) : -0.89
Solubility : 15.6 mg/ml ; 0.129 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -0.7
Solubility : 24.1 mg/ml ; 0.199 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.64

Safety of [ 196929-78-9 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H332-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 196929-78-9 ]

* 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 [ 196929-78-9 ]

[ 196929-78-9 ] Synthesis Path-Downstream   1~5

  • 1
  • [ 196929-78-9 ]
  • [ 1022-13-5 ]
  • [ 1217898-53-7 ]
  • 2
  • [ 5780-66-5 ]
  • [ 196929-78-9 ]
  • [ 1421236-66-9 ]
  • 3
  • [ 54221-96-4 ]
  • [ 196929-78-9 ]
  • (R,E)-N-((6-methoxypyridin-2-yl)methylene)-2-methylpropane-2-sulfinamide [ No CAS ]
YieldReaction ConditionsOperation in experiment
96% With caesium carbonate; In dichloromethane; at 20℃; for 5h; To a stirred suspension of (R)-2-methylpropane-2-sulfinamide (l.Og, 8.25 mmol) and Cs2C03 (4.03 g, 12.38 mmol) in DCM (15 mL) was added a solution of 6- methoxypicolinaldehyde (1.092 mL, 9.08 mmol) in DCM (2 mL) dropwise. The solution was then stirred at rt for 5 h. The solid was filtered and solvent was removed. The crude product was purified by normal phase chromatography to provide VI-3a as clear colorless oil (1.91 g, 96percent). LC-MS (ESI) m/z: 241.0 [M+H]+; 'H NMR (400MHZ, CDCI3) delta 8.59 (s, 1H), 7.72 - 7.58 (m, 2H), 6.85 (dd, J=7.9, 1.1 Hz, 1H), 3.99 (s, 3H), 1.29 (s, 9H).
  • 4
  • [ 54221-96-4 ]
  • [ 196929-78-9 ]
  • (R)-N-((6-methoxypyridin-2-yl)methylene)-2-methylpropane-2-sulfinamide [ No CAS ]
YieldReaction ConditionsOperation in experiment
96% With caesium carbonate; In dichloromethane; at 20℃; for 5h; To a stirred suspension of (R)-2-methylpropane-2-sulfinamide (1.0 g, 8.3 mmol) and CS2CO3 (4.0 g, 12 mmol) in DCM (15 mL), was added a solution of 6- methoxypicolinaldehyde in DCM (1.1 mL, 9.1 mmol, in 3 mL DCM) dropwise. The solution was then stirred at rt for 5 h. The solid was filtered off, and the solvent was removed. The crude product was purified by normal phase chromatography to afford Intermediate 11A (1.9 g, 96percent) as a clear colorless oil. LC-MS (ESI) m/z: 241.0 [M+H]+; XH NMR (400MHz, CDC13) delta 8.59 (s, 1H), 7.72 - 7.58 (m, 2H), 6.85 (dd, J= 7.9, 1.1 Hz, 1H), 3.99 (s, 3H), 1.29 (s, 9H).
  • 5
  • [ 2840-44-0 ]
  • [ 196929-78-9 ]
  • (R<SUB>S</SUB>)-N-(tert-butanesulfinyl)-7-fluoro-3,4-dihydronaphthalen-1(2H)-imine [ No CAS ]
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