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[ CAS No. 26607-51-2 ] {[proInfo.proName]}

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Chemical Structure| 26607-51-2
Chemical Structure| 26607-51-2
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Product Details of [ 26607-51-2 ]

CAS No. :26607-51-2 MDL No. :MFCD00063126
Formula : C11H13NO4 Boiling Point : -
Linear Structure Formula :- InChI Key :TYRGLVWXHJRKMT-MRVPVSSYSA-N
M.W : 223.23 Pubchem ID :70832
Synonyms :

Calculated chemistry of [ 26607-51-2 ]

Physicochemical Properties

Num. heavy atoms : 16
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.27
Num. rotatable bonds : 6
Num. H-bond acceptors : 4.0
Num. H-bond donors : 2.0
Molar Refractivity : 56.88
TPSA : 75.63 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) : -6.65 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.88
Log Po/w (XLOGP3) : 1.43
Log Po/w (WLOGP) : 1.23
Log Po/w (MLOGP) : 1.15
Log Po/w (SILICOS-IT) : 0.78
Consensus Log Po/w : 1.29

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.01
Solubility : 2.2 mg/ml ; 0.00985 mol/l
Class : Soluble
Log S (Ali) : -2.62
Solubility : 0.531 mg/ml ; 0.00238 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.36
Solubility : 0.974 mg/ml ; 0.00437 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.51

Safety of [ 26607-51-2 ]

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 [ 26607-51-2 ]

* 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 [ 26607-51-2 ]
  • Downstream synthetic route of [ 26607-51-2 ]

[ 26607-51-2 ] Synthesis Path-Upstream   1~21

  • 1
  • [ 565234-19-7 ]
  • [ 26607-51-2 ]
Reference: [1] Chemical communications (Cambridge, England), 2003, # 4, p. 468 - 469
[2] Tetrahedron, 2004, vol. 60, # 35, p. 7679 - 7692
  • 2
  • [ 4132-86-9 ]
  • [ 26607-51-2 ]
  • [ 1142-20-7 ]
Reference: [1] Chemistry Letters, 1988, p. 1125 - 1128
[2] Analytical Chemistry, 2009, vol. 81, # 24, p. 10215 - 10226
[3] Patent: WO2010/148191, 2010, A2, . Location in patent: Page/Page column 45-49; 51
[4] Bulletin of the Korean Chemical Society, 2013, vol. 34, # 11, p. 3474 - 3476
  • 3
  • [ 13139-17-8 ]
  • [ 338-69-2 ]
  • [ 26607-51-2 ]
Reference: [1] Organic Letters, 2006, vol. 8, # 2, p. 239 - 242
  • 4
  • [ 4132-86-9 ]
  • [ 62-53-3 ]
  • [ 26607-51-2 ]
Reference: [1] Journal of the American Chemical Society, 1949, vol. 71, p. 3083
  • 5
  • [ 67-56-1 ]
  • [ 4132-86-9 ]
  • [ 26607-51-2 ]
  • [ 28819-05-8 ]
Reference: [1] Synthetic Communications, 1988, vol. 18, # 4, p. 441 - 444
  • 6
  • [ 71-23-8 ]
  • [ 4132-86-9 ]
  • [ 26607-51-2 ]
  • [ 117402-80-9 ]
Reference: [1] Synthetic Communications, 1988, vol. 18, # 4, p. 441 - 444
  • 7
  • [ 4132-86-9 ]
  • [ 71-36-3 ]
  • [ 26607-51-2 ]
  • [ 117402-81-0 ]
Reference: [1] Synthetic Communications, 1988, vol. 18, # 4, p. 441 - 444
  • 8
  • [ 920285-74-1 ]
  • [ 26607-51-2 ]
  • [ 1142-20-7 ]
Reference: [1] Journal of Organic Chemistry, 1999, vol. 64, # 12, p. 4419 - 4425
  • 9
  • [ 10466-61-2 ]
  • [ 203640-57-7 ]
  • [ 26607-51-2 ]
  • [ 18323-56-3 ]
Reference: [1] Tetrahedron Letters, 1998, vol. 39, # 9, p. 997 - 1000
  • 10
  • [ 4132-86-9 ]
  • [ 64-17-5 ]
  • [ 26607-51-2 ]
  • [ 60625-90-3 ]
Reference: [1] Synthetic Communications, 1988, vol. 18, # 4, p. 441 - 444
[2] European Journal of Medicinal Chemistry, 1987, vol. 22, p. 347 - 358
[3] European Journal of Medicinal Chemistry, 1987, vol. 22, p. 347 - 358
  • 11
  • [ 30960-00-0 ]
  • [ 26607-51-2 ]
Reference: [1] Journal of the Chemical Society, Perkin Transactions 2, 1980, # 10, p. 1483 - 1487
[2] Journal of the Chemical Society, Perkin Transactions 2: Physical Organic Chemistry (1972-1999), 1983, p. 5 - 10
[3] Journal of the Chemical Society, Perkin Transactions 2: Physical Organic Chemistry (1972-1999), 1983, p. 5 - 10
[4] Chemical and pharmaceutical bulletin, 2002, vol. 50, # 9, p. 1283 - 1285
  • 12
  • [ 10144-65-7 ]
  • [ 26607-51-2 ]
Reference: [1] Journal of the American Chemical Society, 1996, vol. 118, # 10, p. 2332 - 2339
  • 13
  • [ 64562-95-4 ]
  • [ 26607-51-2 ]
  • [ 1142-20-7 ]
Reference: [1] Recueil des Travaux Chimiques des Pays-Bas, 1992, vol. 111, # 11, p. 490 - 495
  • 14
  • [ 501-53-1 ]
  • [ 302-72-7 ]
  • [ 26607-51-2 ]
  • [ 1142-20-7 ]
Reference: [1] Journal of Labelled Compounds and Radiopharmaceuticals, 2000, vol. 43, # 5, p. 449 - 461
  • 15
  • [ 5241-58-7 ]
  • [ 26607-51-2 ]
  • [ 95617-89-3 ]
Reference: [1] ChemBioChem, 2011, vol. 12, # 14, p. 2201 - 2207
  • 16
  • [ 5241-58-7 ]
  • [ 26607-51-2 ]
  • [ 95617-89-3 ]
Reference: [1] ChemBioChem, 2012, vol. 13, # 9, p. 1319 - 1326
  • 17
  • [ 4108-17-2 ]
  • [ 26607-51-2 ]
  • [ 1142-20-7 ]
Reference: [1] Chemistry Letters, 1984, p. 429 - 432
[2] Chemistry Letters, 1984, p. 433 - 436
  • 18
  • [ 917-54-4 ]
  • [ 501-53-1 ]
  • [ 193091-62-2 ]
  • [ 26607-51-2 ]
  • [ 1142-20-7 ]
Reference: [1] Synlett, 1997, vol. 1997, # 6, p. 659 - 660
  • 19
  • [ 20790-38-9 ]
  • [ 26607-51-2 ]
  • [ 1142-20-7 ]
Reference: [1] Journal of the Chemical Society, Chemical Communications, 1988, # 17, p. 1214 - 1216
[2] Journal of the Chemical Society, Chemical Communications, 1988, # 17, p. 1214 - 1216
  • 20
  • [ 26607-51-2 ]
  • [ 74-88-4 ]
  • [ 68223-03-0 ]
Reference: [1] Journal of the American Chemical Society, 2007, vol. 129, # 44, p. 13480 - 13492
[2] Journal of Medicinal Chemistry, 1994, vol. 37, # 7, p. 888 - 896
  • 21
  • [ 26607-51-2 ]
  • [ 151378-81-3 ]
YieldReaction ConditionsOperation in experiment
77%
Stage #1: With chloroformic acid ethyl ester; triethylamine In tetrahydrofuran at 0℃; for 0.5 h;
Stage #2: With ammonium chloride In tetrahydrofuran; water at 0℃; for 0.5 h;
General procedure: To a colorless solution of 150mg (0.50mmol) of Cbz-L-Phe-OH 3a in 10mL of THF were added 67μL (0.70mmol, 1.4equiv) of ClCO2Et and 209μL (1.5mmol, 3.0equiv) of Et3N at 0°C.
After stirring for 30min at 0°C, 0.75 ml of a 1.0M aqueous solution of NH4Cl (0.75mmol, 1.5equiv) were added at 0°C to the colorless suspension.
The mixture was stirred for 30min at 0°C and 5mL of H2O was added to the resulted mixture.
The colorless clear solution was extracted with 30mL of EtOAc and the aqueous layer was extracted with 20mL of EtOAc.
The organic layers were combined, washed with 5mL of brine, and dried over anhydrous MgSO4.
The crude product was chromatographed on silica gel with EtOAc to afford 129mg (86percent yield) of Cbz-L-Phe-NH2 4a.
Reference: [1] Tetrahedron Asymmetry, 2017, vol. 28, # 12, p. 1690 - 1699
[2] Bioorganic and Medicinal Chemistry Letters, 1996, vol. 6, # 6, p. 631 - 636
[3] Journal of Medicinal Chemistry, 2000, vol. 43, # 10, p. 1910 - 1926
[4] Chemistry Letters, 2013, vol. 42, # 6, p. 580 - 582
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