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[ CAS No. 27489-60-7 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 27489-60-7
Chemical Structure| 27489-60-7
Structure of 27489-60-7 * Storage: {[proInfo.prStorage]}
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Product Details of [ 27489-60-7 ]

CAS No. :27489-60-7 MDL No. :MFCD00051422
Formula : C8H15NO2 Boiling Point : -
Linear Structure Formula :- InChI Key :HWAFCRWGGRVEQL-UHFFFAOYSA-N
M.W : 157.21 Pubchem ID :90074
Synonyms :

Calculated chemistry of [ 27489-60-7 ]

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.88
Num. rotatable bonds : 2
Num. H-bond acceptors : 2.0
Num. H-bond donors : 2.0
Molar Refractivity : 42.62
TPSA : 49.33 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) : -7.12 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.66
Log Po/w (XLOGP3) : 0.19
Log Po/w (WLOGP) : 0.43
Log Po/w (MLOGP) : 0.28
Log Po/w (SILICOS-IT) : 0.57
Consensus Log Po/w : 0.63

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -0.8
Solubility : 24.8 mg/ml ; 0.158 mol/l
Class : Very soluble
Log S (Ali) : -0.78
Solubility : 25.8 mg/ml ; 0.164 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -0.89
Solubility : 20.5 mg/ml ; 0.13 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.95

Safety of [ 27489-60-7 ]

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 [ 27489-60-7 ]

* 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 [ 27489-60-7 ]
  • Downstream synthetic route of [ 27489-60-7 ]

[ 27489-60-7 ] Synthesis Path-Upstream   1~10

  • 1
  • [ 27489-60-7 ]
  • [ 27489-62-9 ]
Reference: [1] Chemische Berichte, 1939, vol. 72, p. 995,999, 1000
[2] Patent: WO2018/148113, 2018, A1, . Location in patent: Page/Page column 21-22
[3] Patent: US2152960, 1936, ,
  • 2
  • [ 103-90-2 ]
  • [ 27489-60-7 ]
Reference: [1] Journal of the American Chemical Society, 1953, vol. 75, p. 1345
[2] Journal of the American Chemical Society, 1958, vol. 80, p. 6412,6419
[3] Australian Journal of Chemistry, 1961, vol. 14, p. 610 - 618
[4] Patent: WO2018/148113, 2018, A1, . Location in patent: Page/Page column 21-22
  • 3
  • [ 90978-87-3 ]
  • [ 27489-60-7 ]
Reference: [1] Journal of Heterocyclic Chemistry, 2000, vol. 37, # 2, p. 405 - 409
  • 4
  • [ 27514-08-5 ]
  • [ 27489-60-7 ]
Reference: [1] Organic Process Research and Development, 2016, vol. 20, # 7, p. 1246 - 1251
  • 5
  • [ 103-90-2 ]
  • [ 1124-53-4 ]
  • [ 27489-60-7 ]
  • [ 27489-61-8 ]
  • [ 27514-08-5 ]
Reference: [1] Journal of Catalysis, 2005, vol. 229, # 2, p. 439 - 445
  • 6
  • [ 103-90-2 ]
  • [ 27489-60-7 ]
  • [ 27489-61-8 ]
Reference: [1] Chemische Berichte, 1939, vol. 72, p. 995,999, 1000
[2] Chemische Berichte, 1939, vol. 72, p. 995,999, 1000
[3] Australian Journal of Chemistry, 1961, vol. 14, p. 610 - 618
[4] Patent: US2152960, 1936, ,
  • 7
  • [ 6850-65-3 ]
  • [ 108-24-7 ]
  • [ 27489-60-7 ]
  • [ 27489-61-8 ]
Reference: [1] European Journal of Medicinal Chemistry, 1980, vol. 15, # 1, p. 77 - 84
  • 8
  • [ 27489-62-9 ]
  • [ 27489-60-7 ]
Reference: [1] Journal of Heterocyclic Chemistry, 2000, vol. 37, # 2, p. 405 - 409
  • 9
  • [ 27489-60-7 ]
  • [ 27514-08-5 ]
Reference: [1] Journal of Heterocyclic Chemistry, 2000, vol. 37, # 2, p. 405 - 409
  • 10
  • [ 103-90-2 ]
  • [ 1124-53-4 ]
  • [ 27489-60-7 ]
  • [ 27489-61-8 ]
  • [ 27514-08-5 ]
Reference: [1] Journal of Catalysis, 2005, vol. 229, # 2, p. 439 - 445
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