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[ CAS No. 2280-27-5 ] {[proInfo.proName]}

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Chemical Structure| 2280-27-5
Chemical Structure| 2280-27-5
Structure of 2280-27-5 * Storage: {[proInfo.prStorage]}
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Product Details of [ 2280-27-5 ]

CAS No. :2280-27-5 MDL No. :MFCD00800535
Formula : C5H11NO3 Boiling Point : -
Linear Structure Formula :- InChI Key :LDRFQSZFVGJGGP-GSVOUGTGSA-N
M.W : 133.15 Pubchem ID :192763
Synonyms :

Calculated chemistry of [ 2280-27-5 ]

Physicochemical Properties

Num. heavy atoms : 9
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.8
Num. rotatable bonds : 2
Num. H-bond acceptors : 4.0
Num. H-bond donors : 3.0
Molar Refractivity : 31.83
TPSA : 83.55 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) : -9.06 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.7
Log Po/w (XLOGP3) : -2.75
Log Po/w (WLOGP) : -0.83
Log Po/w (MLOGP) : -3.05
Log Po/w (SILICOS-IT) : -1.18
Consensus Log Po/w : -1.42

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 2.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : 1.2
Solubility : 2110.0 mg/ml ; 15.8 mol/l
Class : Highly soluble
Log S (Ali) : 1.55
Solubility : 4700.0 mg/ml ; 35.3 mol/l
Class : Highly soluble
Log S (SILICOS-IT) : 0.84
Solubility : 925.0 mg/ml ; 6.95 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.61

Safety of [ 2280-27-5 ]

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 [ 2280-27-5 ]

* 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 [ 2280-27-5 ]
  • Downstream synthetic route of [ 2280-27-5 ]

[ 2280-27-5 ] Synthesis Path-Upstream   1~9

  • 1
  • [ 75-86-5 ]
  • [ 2280-27-5 ]
Reference: [1] Patent: US4486600, 1984, A,
  • 2
  • [ 120-57-0 ]
  • [ 96293-17-3 ]
  • [ 56-40-6 ]
  • [ 2280-27-5 ]
  • [ 88375-62-6 ]
Reference: [1] Journal of the American Chemical Society, 1985, vol. 107, # 14, p. 4252 - 4259
  • 3
  • [ 96293-17-3 ]
  • [ 67-64-1 ]
  • [ 56-40-6 ]
  • [ 2280-27-5 ]
  • [ 88375-62-6 ]
Reference: [1] Journal of the American Chemical Society, 1985, vol. 107, # 14, p. 4252 - 4259
  • 4
  • [ 52-67-5 ]
  • [ 2280-27-5 ]
Reference: [1] Canadian Journal of Chemistry, 1969, vol. 47, p. 1029 - 1036
  • 5
  • [ 102507-13-1 ]
  • [ 2280-27-5 ]
Reference: [1] Nature Chemistry, 2010, vol. 2, # 4, p. 280 - 285
  • 6
  • [ 20902-45-8 ]
  • [ 2280-27-5 ]
Reference: [1] Canadian Journal of Chemistry, 1969, vol. 47, p. 1029 - 1036
  • 7
  • [ 2280-27-5 ]
  • [ 34619-03-9 ]
  • [ 102507-13-1 ]
Reference: [1] Patent: WO2004/54974, 2004, A2, . Location in patent: Page 199
  • 8
  • [ 2280-27-5 ]
  • [ 24424-99-5 ]
  • [ 102507-13-1 ]
Reference: [1] Bioorganic and Medicinal Chemistry Letters, 2004, vol. 14, # 16, p. 4329 - 4332
  • 9
  • [ 2280-27-5 ]
  • [ 28920-43-6 ]
  • [ 1217603-41-2 ]
Reference: [1] Nature Chemistry, 2010, vol. 2, # 4, p. 280 - 285
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