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[ CAS No. 37088-66-7 ] {[proInfo.proName]}

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Chemical Structure| 37088-66-7
Chemical Structure| 37088-66-7
Structure of 37088-66-7 * Storage: {[proInfo.prStorage]}
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Product Details of [ 37088-66-7 ]

CAS No. :37088-66-7 MDL No. :MFCD08056711
Formula : C10H13NO2 Boiling Point : -
Linear Structure Formula :- InChI Key :XKIOBYHZFPTKCZ-VIFPVBQESA-N
M.W : 179.22 Pubchem ID :788099
Synonyms :

Calculated chemistry of [ 37088-66-7 ]

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.3
Num. rotatable bonds : 4
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 49.82
TPSA : 52.32 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) : -6.53 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.95
Log Po/w (XLOGP3) : 1.21
Log Po/w (WLOGP) : 0.93
Log Po/w (MLOGP) : 1.41
Log Po/w (SILICOS-IT) : 1.37
Consensus Log Po/w : 1.37

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.79
Solubility : 2.9 mg/ml ; 0.0162 mol/l
Class : Very soluble
Log S (Ali) : -1.91
Solubility : 2.23 mg/ml ; 0.0124 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.57
Solubility : 0.487 mg/ml ; 0.00272 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.62

Safety of [ 37088-66-7 ]

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

Application In Synthesis of [ 37088-66-7 ]

* 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 [ 37088-66-7 ]
  • Downstream synthetic route of [ 37088-66-7 ]

[ 37088-66-7 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 37088-66-7 ]
  • [ 83649-47-2 ]
Reference: [1] Tetrahedron, 1983, vol. 39, # 15, p. 2459 - 2464
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