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[ CAS No. 280774-03-0 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 280774-03-0
Chemical Structure| 280774-03-0
Chemical Structure| 280774-03-0
Structure of 280774-03-0 * Storage: {[proInfo.prStorage]}
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Product Details of [ 280774-03-0 ]

CAS No. :280774-03-0 MDL No. :MFCD08059811
Formula : C9H19NO Boiling Point : -
Linear Structure Formula :- InChI Key :FLKOJXQVRBGEES-UHFFFAOYSA-N
M.W : 157.25 Pubchem ID :11147855
Synonyms :

Calculated chemistry of [ 280774-03-0 ]

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 0
Fraction Csp3 : 1.0
Num. rotatable bonds : 2
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 51.24
TPSA : 23.47 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) : -6.46 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.21
Log Po/w (XLOGP3) : 1.12
Log Po/w (WLOGP) : 0.72
Log Po/w (MLOGP) : 1.22
Log Po/w (SILICOS-IT) : 1.25
Consensus Log Po/w : 1.3

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.39
Solubility : 6.43 mg/ml ; 0.0409 mol/l
Class : Very soluble
Log S (Ali) : -1.21
Solubility : 9.78 mg/ml ; 0.0622 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.01
Solubility : 15.3 mg/ml ; 0.0971 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.18

Safety of [ 280774-03-0 ]

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 [ 280774-03-0 ]

* 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 [ 280774-03-0 ]
  • Downstream synthetic route of [ 280774-03-0 ]

[ 280774-03-0 ] Synthesis Path-Upstream   1~3

  • 1
  • [ 154348-17-1 ]
  • [ 280774-03-0 ]
Reference: [1] Patent: EP1489078, 2004, A1, . Location in patent: Page 187-188
[2] Patent: EP1336605, 2003, A1,
  • 2
  • [ 6457-49-4 ]
  • [ 67-64-1 ]
  • [ 280774-03-0 ]
Reference: [1] Journal of Organic Chemistry, 2004, vol. 69, # 23, p. 8115 - 8117
  • 3
  • [ 304-59-6 ]
  • [ 154348-17-1 ]
  • [ 280774-03-0 ]
Reference: [1] Patent: US6635657, 2003, B1,
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