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[ CAS No. 28334-73-8 ] {[proInfo.proName]}

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Chemical Structure| 28334-73-8
Chemical Structure| 28334-73-8
Structure of 28334-73-8 * Storage: {[proInfo.prStorage]}
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Product Details of [ 28334-73-8 ]

CAS No. :28334-73-8 MDL No. :MFCD26142782
Formula : C12H22N2O5 Boiling Point : -
Linear Structure Formula :- InChI Key :YXXMEXYAHMBYIU-VIFPVBQESA-N
M.W : 274.31 Pubchem ID :2063301
Synonyms :

Calculated chemistry of [ 28334-73-8 ]

Physicochemical Properties

Num. heavy atoms : 19
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.75
Num. rotatable bonds : 9
Num. H-bond acceptors : 5.0
Num. H-bond donors : 3.0
Molar Refractivity : 69.09
TPSA : 104.73 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) : -7.47 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.46
Log Po/w (XLOGP3) : 0.71
Log Po/w (WLOGP) : 0.74
Log Po/w (MLOGP) : 0.4
Log Po/w (SILICOS-IT) : 0.21
Consensus Log Po/w : 0.9

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.39
Solubility : 11.1 mg/ml ; 0.0404 mol/l
Class : Very soluble
Log S (Ali) : -2.49
Solubility : 0.893 mg/ml ; 0.00326 mol/l
Class : Soluble
Log S (SILICOS-IT) : -1.48
Solubility : 9.04 mg/ml ; 0.033 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.89

Safety of [ 28334-73-8 ]

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

Application In Synthesis of [ 28334-73-8 ]

* 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 [ 28334-73-8 ]
  • Downstream synthetic route of [ 28334-73-8 ]

[ 28334-73-8 ] Synthesis Path-Upstream   1~9

  • 1
  • [ 28334-73-8 ]
  • [ 1963-21-9 ]
Reference: [1] RSC Advances, 2015, vol. 5, # 116, p. 95854 - 95856
  • 2
  • [ 1963-21-9 ]
  • [ 24424-99-5 ]
  • [ 28334-73-8 ]
YieldReaction ConditionsOperation in experiment
95% With guanidine hydrochloride In ethanol at 35 - 40℃; for 0.6 h; General procedure: Amino acid or peptide (1 mmol) was added with stirring to a solution of guanidine hydrochloride (15 molpercent) and di-tert-butyl dicarbonate (2.5-3 mmol) in EtOH (1 mL), at 35-40°C. The reaction mixture was continued to stir until a clear solution was obtained. EtOH was evaporated under vacuum and the residue was successively washed with water (2 mL) and hexane or petroleum ether (2 mL) to afford almost pure N-Boc amino acids or N-Boc peptides. If necessary, the crude products could be recrystallized for further purification.
Reference: [1] Tetrahedron Letters, 2011, vol. 52, # 12, p. 1260 - 1264
  • 3
  • [ 58871-93-5 ]
  • [ 28334-73-8 ]
Reference: [1] Supramolecular Chemistry, 2013, vol. 25, # 5, p. 269 - 275
[2] Journal of the American Chemical Society, 2010, vol. 132, # 13, p. 4577 - 4579
[3] European Journal of Medicinal Chemistry, 2005, vol. 40, # 4, p. 407 - 412
[4] Tetrahedron Letters, 2008, vol. 49, # 22, p. 3697 - 3700
[5] Tetrahedron Letters, 2012, vol. 53, # 45, p. 6148 - 6150,3
[6] Tetrahedron Letters, 2012, vol. 53, # 45, p. 6148 - 6150
[7] Patent: WO2016/65174, 2016, A1, . Location in patent: Page/Page column 39
[8] Chemistry - An Asian Journal, 2018, vol. 13, # 4, p. 400 - 403
  • 4
  • [ 66415-00-7 ]
  • [ 28334-73-8 ]
Reference: [1] Helvetica Chimica Acta, 1993, vol. 76, # 1, p. 563 - 595
  • 5
  • [ 4530-20-5 ]
  • [ 28334-73-8 ]
Reference: [1] Helvetica Chimica Acta, 1993, vol. 76, # 1, p. 563 - 595
[2] Tetrahedron Letters, 2012, vol. 53, # 45, p. 6148 - 6150,3
[3] Tetrahedron Letters, 2012, vol. 53, # 45, p. 6148 - 6150
[4] Supramolecular Chemistry, 2013, vol. 25, # 5, p. 269 - 275
[5] Patent: WO2016/65174, 2016, A1,
[6] Chemistry - An Asian Journal, 2018, vol. 13, # 4, p. 400 - 403
  • 6
  • [ 16652-76-9 ]
  • [ 28334-73-8 ]
Reference: [1] Helvetica Chimica Acta, 1993, vol. 76, # 1, p. 563 - 595
  • 7
  • [ 1963-21-9 ]
  • [ 74651-77-7 ]
  • [ 28334-73-8 ]
Reference: [1] Journal of Medicinal Chemistry, 1994, vol. 37, # 22, p. 3684 - 3692
  • 8
  • [ 4070-48-8 ]
  • [ 28334-73-8 ]
Reference: [1] Tetrahedron Letters, 2012, vol. 53, # 45, p. 6148 - 6150,3
[2] Tetrahedron Letters, 2012, vol. 53, # 45, p. 6148 - 6150
[3] Supramolecular Chemistry, 2013, vol. 25, # 5, p. 269 - 275
  • 9
  • [ 24424-99-5 ]
  • [ 28334-73-8 ]
Reference: [1] Chemistry - An Asian Journal, 2018, vol. 13, # 4, p. 400 - 403
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