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[ CAS No. 41840-28-2 ] {[proInfo.proName]}

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Chemical Structure| 41840-28-2
Chemical Structure| 41840-28-2
Structure of 41840-28-2 * Storage: {[proInfo.prStorage]}
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Product Details of [ 41840-28-2 ]

CAS No. :41840-28-2 MDL No. :MFCD00006080
Formula : C11H16N2O2S Boiling Point : -
Linear Structure Formula :- InChI Key :POTDIELOEHTPJN-UHFFFAOYSA-N
M.W : 240.32 Pubchem ID :148428
Synonyms :

Calculated chemistry of [ 41840-28-2 ]

Physicochemical Properties

Num. heavy atoms : 16
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.55
Num. rotatable bonds : 4
Num. H-bond acceptors : 4.0
Num. H-bond donors : 0.0
Molar Refractivity : 64.62
TPSA : 77.38 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) : -5.62 cm/s

Lipophilicity

Log Po/w (iLOGP) : 3.07
Log Po/w (XLOGP3) : 3.02
Log Po/w (WLOGP) : 3.12
Log Po/w (MLOGP) : 1.13
Log Po/w (SILICOS-IT) : 2.49
Consensus Log Po/w : 2.56

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.25
Solubility : 0.136 mg/ml ; 0.000567 mol/l
Class : Soluble
Log S (Ali) : -4.31
Solubility : 0.0118 mg/ml ; 0.000049 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -3.44
Solubility : 0.0865 mg/ml ; 0.00036 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.76

Safety of [ 41840-28-2 ]

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 [ 41840-28-2 ]

* 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 [ 41840-28-2 ]
  • Downstream synthetic route of [ 41840-28-2 ]

[ 41840-28-2 ] Synthesis Path-Upstream   1~15

  • 1
  • [ 41840-28-2 ]
  • [ 61478-25-9 ]
  • [ 37813-30-2 ]
Reference: [1] Journal of Organic Chemistry, 1980, vol. 45, # 23, p. 4728 - 4739
  • 2
  • [ 39994-75-7 ]
  • [ 41840-28-2 ]
  • [ 60538-19-4 ]
  • [ 22325-27-5 ]
Reference: [1] Chemical and Pharmaceutical Bulletin, 1985, vol. 33, # 4, p. 1342 - 1350
  • 3
  • [ 41840-28-2 ]
  • [ 660-88-8 ]
  • [ 27219-07-4 ]
Reference: [1] Carbohydrate Research, 1989, vol. 194, # C, p. 199 - 208
  • 4
  • [ 41840-28-2 ]
  • [ 60-32-2 ]
  • [ 6404-29-1 ]
Reference: [1] Chemical and pharmaceutical bulletin, 2003, vol. 51, # 8, p. 899 - 903
  • 5
  • [ 124-09-4 ]
  • [ 41840-28-2 ]
  • [ 51857-17-1 ]
Reference: [1] Journal of Organic Chemistry, 1978, vol. 43, # 11, p. 2285 - 2286
  • 6
  • [ 1002-57-9 ]
  • [ 41840-28-2 ]
  • [ 30100-16-4 ]
Reference: [1] Carbohydrate Research, 1989, vol. 194, # C, p. 199 - 208
[2] Chemical and pharmaceutical bulletin, 2003, vol. 51, # 8, p. 899 - 903
  • 7
  • [ 41840-28-2 ]
  • [ 75-04-7 ]
  • [ 38267-76-4 ]
Reference: [1] Chemical & Pharmaceutical Bulletin, 1988, vol. 36, # 8, p. 3125 - 3129
  • 8
  • [ 2480-23-1 ]
  • [ 41840-28-2 ]
  • [ 45170-31-8 ]
Reference: [1] Bulletin of the Chemical Society of Japan, 1984, vol. 57, # 8, p. 2203 - 2210
  • 9
  • [ 2578-33-8 ]
  • [ 41840-28-2 ]
  • [ 35793-73-8 ]
Reference: [1] Bulletin of the Chemical Society of Japan, 1980, vol. 53, # 9, p. 2570 - 2577
  • 10
  • [ 41840-28-2 ]
  • [ 107-11-9 ]
  • [ 78888-18-3 ]
YieldReaction ConditionsOperation in experiment
85.5% With hydrogenchloride In chloroform 1)
Synthesis of N-t-butoxycarbonylallylamine (27)
Allylamine [2.855 g (50 mmol.)] was dissolved in chloroform (100 m), to which was added t-butyl S-(4,6-dimethylpyrimidin-2-yl)thiocarbonate [12.017 g (50 mmol.)], and then the mixture was stirred at room temperature for 24 hours. 1N Hydrochloric acid was added to the reaction mixture, which was subjected to extraction with chloroform.
The organic layer was dried over anhydrous potassium carbonate, and then concentrated under reduced pressure.
The crude product thus obtained was purified by column chromatography (silica gel: 240 g; eluent: hexane.ethyl acetate = 3/1) to obtain the desired product (27) [6.720 g (85.5percent, colorless prisms, m.p. 34 to 34.8°C)].
Reference: [1] Patent: EP278621, 1991, B1,
[2] Patent: US4987130, 1991, A,
  • 11
  • [ 109-83-1 ]
  • [ 41840-28-2 ]
  • [ 57561-39-4 ]
Reference: [1] Patent: US4962113, 1990, A,
  • 12
  • [ 41840-28-2 ]
  • [ 111-42-2 ]
  • [ 103898-11-9 ]
Reference: [1] Patent: US4987130, 1991, A,
  • 13
  • [ 41840-28-2 ]
  • [ 108963-96-8 ]
Reference: [1] Chemical & Pharmaceutical Bulletin, 1986, vol. 34, # 9, p. 3873 - 3878
  • 14
  • [ 41840-28-2 ]
  • [ 689-98-5 ]
  • [ 71999-74-1 ]
Reference: [1] Chemical & Pharmaceutical Bulletin, 1988, vol. 36, # 8, p. 3125 - 3129
  • 15
  • [ 7409-30-5 ]
  • [ 41840-28-2 ]
  • [ 94838-58-1 ]
Reference: [1] Chemical & Pharmaceutical Bulletin, 1988, vol. 36, # 8, p. 3125 - 3129
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