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[ CAS No. 63160-12-3 ] {[proInfo.proName]}

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Type HazMat fee for 500 gram (Estimated)
Excepted Quantity USD 0.00
Limited Quantity USD 15-60
Inaccessible (Haz class 6.1), Domestic USD 80+
Inaccessible (Haz class 6.1), International USD 150+
Accessible (Haz class 3, 4, 5 or 8), Domestic USD 100+
Accessible (Haz class 3, 4, 5 or 8), International USD 200+
3d Animation Molecule Structure of 63160-12-3
Chemical Structure| 63160-12-3
Chemical Structure| 63160-12-3
Structure of 63160-12-3 * Storage: {[proInfo.prStorage]}
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Product Details of [ 63160-12-3 ]

CAS No. :63160-12-3 MDL No. :MFCD22199989
Formula : C14H13NO3S Boiling Point : -
Linear Structure Formula :- InChI Key :SYTQRZCKINWJKR-UHFFFAOYSA-N
M.W : 275.32 Pubchem ID :10967742
Synonyms :

Calculated chemistry of [ 63160-12-3 ]

Physicochemical Properties

Num. heavy atoms : 19
Num. arom. heavy atoms : 12
Fraction Csp3 : 0.14
Num. rotatable bonds : 3
Num. H-bond acceptors : 4.0
Num. H-bond donors : 0.0
Molar Refractivity : 74.77
TPSA : 58.06 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.93 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.66
Log Po/w (XLOGP3) : 2.88
Log Po/w (WLOGP) : 3.01
Log Po/w (MLOGP) : 2.7
Log Po/w (SILICOS-IT) : 1.87
Consensus Log Po/w : 2.62

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.63
Solubility : 0.0644 mg/ml ; 0.000234 mol/l
Class : Soluble
Log S (Ali) : -3.76
Solubility : 0.048 mg/ml ; 0.000174 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.34
Solubility : 0.0125 mg/ml ; 0.0000453 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 3.36

Safety of [ 63160-12-3 ]

Signal Word:Danger Class:8
Precautionary Statements:P264-P270-P280-P301+P312+P330-P305+P351+P338+P310-P501 UN#:1759
Hazard Statements:H302-H318 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 63160-12-3 ]

* 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 [ 63160-12-3 ]
  • Downstream synthetic route of [ 63160-12-3 ]

[ 63160-12-3 ] Synthesis Path-Upstream   1~11

  • 1
  • [ 51608-60-7 ]
  • [ 63160-12-3 ]
YieldReaction ConditionsOperation in experiment
96% With C26H36N4OS; 3-chloro-benzenecarboperoxoic acid In ethanol at -40℃; for 24 h; General procedure: The corresponding imine (0.20 mmol), catalyst 2f (0.024 mmol) were dissolved in xylene (4.0 mL) at room temperature, and the mixture was stirred at room temperature for 5 min. Then, m-CPBA (purity 85percent, 0.24 mmol) was added at −40°C, stirring continued for the time indicated in Table 4, and the crude mixture was purified by flash chromatography on silica gel (petroleum ether/ethyl acetate=7:1) to provide the corresponding oxaziridines 3a–o.
95% With N-benzyl-N,N,N-triethylammonium chloride; sodium hydrogencarbonate; 3-chloro-benzenecarboperoxoic acid In chloroform; water at 0℃; for 2 h; To a mixed solution of saturated aqueous sodium bicarbonate (12 ml) and chloroform (10 ml), benzyltriethylammonium chloride (290 mg, 1.27 mmol) and N-benzylidene-4-toluenesulfonamide (Reference Example 144) (3.00 g, 11.6 mmol) were added, and a solution of m-chloroperbenzoic acid (2.58 g, 12.7 mmol) in chloroform (24 ml) was added dropwise thereto at 0°C with stirring. Thereafter, the resultant was stirred at the same temperature for 2 hours, and the mixture was gradually heated to room temperature. The reaction solution was extracted with chloroform, the organic layer was washed with saturated aqueous sodium bicarbonate, an aqueous solution of 5percent sodium bisulfite, and brine, dried (over potassium carbonate), and then concentrated under a reduced pressure. Hexane was added to the residue, the resulting slurry was filtered and washed, and a title compound (3.03 g,11.0 mmol, 95percent) was obtained as a white powder. 1H-NMR (400 MHz, CDCl3) δ: 2.50 (3H, s), 5.45 (1H, s), 7.40-7.47 (7H, m), 7.93 (2H, d, J = 8.4 Hz). ESI-MS: m/z = 276 (M+H+).
Reference: [1] Tetrahedron, 2016, vol. 72, # 4, p. 512 - 517
[2] Chemical Communications, 2010, vol. 46, # 6, p. 922 - 924
[3] Patent: EP2009006, 2008, A1, . Location in patent: Page/Page column 93-94
[4] Journal of Organic Chemistry, 2011, vol. 76, # 12, p. 4894 - 4904
[5] Chemistry - An Asian Journal, 2013, vol. 8, # 5, p. 883 - 887
[6] Organic Letters, 2016, vol. 18, # 19, p. 4940 - 4943
[7] Journal of the Chemical Society, Chemical Communications, 1977, p. 25 - 26
[8] Patent: JP2017/52729, 2017, A, . Location in patent: Paragraph 0029
  • 2
  • [ 51608-60-7 ]
  • [ 63160-12-3 ]
Reference: [1] Organic Letters, 2005, vol. 7, # 24, p. 5493 - 5496
[2] Chemistry - A European Journal, 2015, vol. 21, # 29, p. 10530 - 10536
  • 3
  • [ 6873-55-8 ]
  • [ 63160-12-3 ]
Reference: [1] Organic Letters, 2005, vol. 7, # 24, p. 5493 - 5496
  • 4
  • [ 672-78-6 ]
  • [ 63160-12-3 ]
Reference: [1] Organic Letters, 2005, vol. 7, # 24, p. 5493 - 5496
  • 5
  • [ 327040-08-4 ]
  • [ 63160-12-3 ]
Reference: [1] Organic Letters, 2005, vol. 7, # 24, p. 5493 - 5496
  • 6
  • [ 70-55-3 ]
  • [ 63160-12-3 ]
Reference: [1] Chemistry - An Asian Journal, 2013, vol. 8, # 5, p. 883 - 887
[2] Patent: JP2017/52729, 2017, A,
  • 7
  • [ 100-52-7 ]
  • [ 63160-12-3 ]
Reference: [1] Chemistry - An Asian Journal, 2013, vol. 8, # 5, p. 883 - 887
[2] Patent: JP2017/52729, 2017, A,
  • 8
  • [ 100-52-7 ]
  • [ 70-55-3 ]
  • [ 63160-12-3 ]
Reference: [1] Journal of Organic Chemistry, 2011, vol. 76, # 12, p. 4894 - 4904
[2] Journal of Organic Chemistry, 2011, vol. 76, # 12, p. 4894 - 4904
[3] Patent: EP2009006, 2008, A1,
  • 9
  • [ 55962-05-5 ]
  • [ 100-52-7 ]
  • [ 63160-12-3 ]
Reference: [1] Journal of Organic Chemistry, 2011, vol. 76, # 12, p. 4894 - 4904
  • 10
  • [ 127-65-1 ]
  • [ 100-52-7 ]
  • [ 63160-12-3 ]
Reference: [1] Journal of Organic Chemistry, 2011, vol. 76, # 12, p. 4894 - 4904
  • 11
  • [ 57272-54-5 ]
  • [ 63160-12-3 ]
Reference: [1] Journal of the Chemical Society, Chemical Communications, 1977, p. 25 - 26
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