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[ CAS No. 1745-07-9 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 1745-07-9
Chemical Structure| 1745-07-9
Chemical Structure| 1745-07-9
Structure of 1745-07-9 * Storage: {[proInfo.prStorage]}
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Product Details of [ 1745-07-9 ]

CAS No. :1745-07-9 MDL No. :MFCD00777849
Formula : C11H15NO2 Boiling Point : -
Linear Structure Formula :- InChI Key :CEIXWJHURKEBMQ-UHFFFAOYSA-N
M.W : 193.24 Pubchem ID :15623
Synonyms :

Calculated chemistry of [ 1745-07-9 ]

Physicochemical Properties

Num. heavy atoms : 14
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.45
Num. rotatable bonds : 2
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 58.77
TPSA : 30.49 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : Yes
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.58 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.3
Log Po/w (XLOGP3) : 1.27
Log Po/w (WLOGP) : 0.82
Log Po/w (MLOGP) : 1.12
Log Po/w (SILICOS-IT) : 2.38
Consensus Log Po/w : 1.58

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.02
Solubility : 1.83 mg/ml ; 0.00948 mol/l
Class : Soluble
Log S (Ali) : -1.51
Solubility : 5.98 mg/ml ; 0.0309 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -3.54
Solubility : 0.056 mg/ml ; 0.00029 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.78

Safety of [ 1745-07-9 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302+H312+H332-H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 1745-07-9 ]

* 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 [ 1745-07-9 ]
  • Downstream synthetic route of [ 1745-07-9 ]

[ 1745-07-9 ] Synthesis Path-Upstream   1~3

  • 1
  • [ 1745-07-9 ]
  • [ 718635-93-9 ]
Reference: [1] Patent: US2013/197227, 2013, A1,
  • 2
  • [ 110098-01-6 ]
  • [ 3526-89-4 ]
  • [ 1745-07-9 ]
  • [ 120-20-7 ]
Reference: [1] Journal of the American Chemical Society, 1987, vol. 109, # 19, p. 5859 - 5861
  • 3
  • [ 126424-25-7 ]
  • [ 1745-07-9 ]
  • [ 120-20-7 ]
Reference: [1] Journal of Organic Chemistry, 1990, vol. 55, # 8, p. 2271 - 2272
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