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[ CAS No. 71989-28-1 ] {[proInfo.proName]}

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Chemical Structure| 71989-28-1
Chemical Structure| 71989-28-1
Structure of 71989-28-1 * Storage: {[proInfo.prStorage]}
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Product Details of [ 71989-28-1 ]

CAS No. :71989-28-1 MDL No. :MFCD00037134
Formula : C20H21NO4S Boiling Point : -
Linear Structure Formula :- InChI Key :BUBGAUHBELNDEW-SFHVURJKSA-N
M.W : 371.45 Pubchem ID :2724632
Synonyms :

Calculated chemistry of [ 71989-28-1 ]

Physicochemical Properties

Num. heavy atoms : 26
Num. arom. heavy atoms : 12
Fraction Csp3 : 0.3
Num. rotatable bonds : 9
Num. H-bond acceptors : 4.0
Num. H-bond donors : 2.0
Molar Refractivity : 102.38
TPSA : 100.93 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : Yes
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : No
CYP3A4 inhibitor : Yes
Log Kp (skin permeation) : -5.95 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.48
Log Po/w (XLOGP3) : 3.69
Log Po/w (WLOGP) : 3.73
Log Po/w (MLOGP) : 2.78
Log Po/w (SILICOS-IT) : 3.43
Consensus Log Po/w : 3.22

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 0.0
Bioavailability Score : 0.56

Water Solubility

Log S (ESOL) : -4.22
Solubility : 0.0226 mg/ml ; 0.0000609 mol/l
Class : Moderately soluble
Log S (Ali) : -5.5
Solubility : 0.00118 mg/ml ; 0.00000316 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -5.78
Solubility : 0.000622 mg/ml ; 0.00000167 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 3.0
Synthetic accessibility : 4.01

Safety of [ 71989-28-1 ]

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

Application In Synthesis of [ 71989-28-1 ]

* 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 [ 71989-28-1 ]
  • Downstream synthetic route of [ 71989-28-1 ]

[ 71989-28-1 ] Synthesis Path-Upstream   1~13

  • 1
  • [ 24424-99-5 ]
  • [ 71989-28-1 ]
  • [ 2488-15-5 ]
Reference: [1] Tetrahedron Letters, 1993, vol. 34, # 9, p. 1413 - 1414
  • 2
  • [ 71989-28-1 ]
  • [ 2488-15-5 ]
Reference: [1] Tetrahedron Letters, 1993, vol. 34, # 9, p. 1413 - 1414
  • 3
  • [ 63-68-3 ]
  • [ 82911-69-1 ]
  • [ 71989-28-1 ]
YieldReaction ConditionsOperation in experiment
78% With sodium hydrogencarbonate In N,N-dimethyl-formamide at 50℃; Synthesis of Fmoc-methionine; 6 mmol methionine and6.3 mmol of Fmoc-OSu was added to 20 ml of DMF (N, N-dimethylformamide)Subsequently, 6.3 mmol of NaHCO3 was added to remove the solvent and the remaining amine compound, which was then purified at 50CDried overnight in an empty oven to give 78percent product yield;
Reference: [1] Patent: CN105622471, 2016, A, . Location in patent: Paragraph 0019; 0020
[2] Synthetic Communications, 2009, vol. 39, # 11, p. 2022 - 2031
[3] Bioorganic and Medicinal Chemistry Letters, 2016, vol. 26, # 13, p. 2980 - 2983
  • 4
  • [ 63-68-3 ]
  • [ 1131148-55-4 ]
  • [ 71989-28-1 ]
Reference: [1] Synlett, 2011, # 14, p. 2013 - 2016
  • 5
  • [ 500872-34-4 ]
  • [ 71989-28-1 ]
Reference: [1] European Journal of Organic Chemistry, 2004, # 21, p. 4437 - 4441
  • 6
  • [ 63-68-3 ]
  • [ 71989-28-1 ]
Reference: [1] Bulletin of the Chemical Society of Japan, 1989, vol. 62, # 10, p. 3103 - 3108
  • 7
  • [ 63-68-3 ]
  • [ 88744-04-1 ]
  • [ 71989-28-1 ]
Reference: [1] Synthesis, 1986, # 4, p. 303 - 305
  • 8
  • [ 1361400-97-6 ]
  • [ 71989-28-1 ]
Reference: [1] Synlett, 2012, # 1, p. 142 - 144
  • 9
  • [ 63-68-3 ]
  • [ 71989-28-1 ]
Reference: [1] Organic Preparations and Procedures International, 1998, vol. 30, # 2, p. 183 - 186
  • 10
  • [ 5269-64-7 ]
  • [ 71989-28-1 ]
Reference: [1] Organic Preparations and Procedures International, 1998, vol. 30, # 2, p. 183 - 186
  • 11
  • [ 28920-43-6 ]
  • [ 71989-28-1 ]
Reference: [1] Synlett, 2011, # 14, p. 2013 - 2016
  • 12
  • [ 63-68-3 ]
  • [ 28920-43-6 ]
  • [ 71989-28-1 ]
Reference: [1] Journal of the Chinese Chemical Society, 2011, vol. 58, # 4, p. 509 - 515
  • 13
  • [ 71989-28-1 ]
  • [ 84000-12-4 ]
Reference: [1] European Journal of Organic Chemistry, 2013, # 21, p. 4509 - 4513
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