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[ CAS No. 2900-27-8 ] {[proInfo.proName]}

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Chemical Structure| 2900-27-8
Chemical Structure| 2900-27-8
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Product Details of [ 2900-27-8 ]

CAS No. :2900-27-8 MDL No. :MFCD00065588
Formula : C13H17NO4 Boiling Point : -
Linear Structure Formula :(CH3)3COC(O)NHCH(C6H5)CO2H InChI Key :HOBFSNNENNQQIU-JTQLQIEISA-N
M.W : 251.28 Pubchem ID :11010409
Synonyms :
Boc-Phg-OH
Chemical Name :Boc-Phg-OH

Calculated chemistry of [ 2900-27-8 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 18
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.38
Num. rotatable bonds : 6
Num. H-bond acceptors : 4.0
Num. H-bond donors : 2.0
Molar Refractivity : 66.54
TPSA : 75.63 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.26 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.25
Log Po/w (XLOGP3) : 2.22
Log Po/w (WLOGP) : 2.01
Log Po/w (MLOGP) : 1.7
Log Po/w (SILICOS-IT) : 1.23
Consensus Log Po/w : 1.88

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.65
Solubility : 0.566 mg/ml ; 0.00225 mol/l
Class : Soluble
Log S (Ali) : -3.44
Solubility : 0.0906 mg/ml ; 0.00036 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.78
Solubility : 0.421 mg/ml ; 0.00167 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 2.53

Safety of [ 2900-27-8 ]

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 [ 2900-27-8 ]

* 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 [ 2900-27-8 ]
  • Downstream synthetic route of [ 2900-27-8 ]

[ 2900-27-8 ] Synthesis Path-Upstream   1~7

  • 1
  • [ 941602-11-5 ]
  • [ 33125-05-2 ]
  • [ 2900-27-8 ]
Reference: [1] Chemistry - A European Journal, 2006, vol. 12, # 2, p. 466 - 476
  • 2
  • [ 124-38-9 ]
  • [ 186375-60-0 ]
  • [ 33125-05-2 ]
  • [ 2900-27-8 ]
Reference: [1] Tetrahedron Letters, 1997, vol. 38, # 37, p. 6505 - 6508
[2] Tetrahedron, 2001, vol. 57, # 15, p. 2965 - 2972
  • 3
  • [ 2900-27-8 ]
  • [ 33125-05-2 ]
Reference: [1] Polish Journal of Chemistry, 1981, vol. 55, # 7/8, p. 1725 - 1727
  • 4
  • [ 378784-00-0 ]
  • [ 2900-27-8 ]
  • [ 35264-05-2 ]
Reference: [1] Patent: US5866685, 1999, A,
  • 5
  • [ 2900-27-8 ]
  • [ 137102-30-8 ]
Reference: [1] Organic and Biomolecular Chemistry, 2012, vol. 10, # 29, p. 5613 - 5619
  • 6
  • [ 2900-27-8 ]
  • [ 702699-84-1 ]
Reference: [1] Tetrahedron Asymmetry, 2017, vol. 28, # 7, p. 930 - 938
[2] Journal of the American Chemical Society, 2018, vol. 140, # 21, p. 6545 - 6549
  • 7
  • [ 2900-27-8 ]
  • [ 943322-87-0 ]
Reference: [1] Organic and Biomolecular Chemistry, 2012, vol. 10, # 29, p. 5613 - 5619
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