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[ CAS No. 3695-84-9 ] {[proInfo.proName]}

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Chemical Structure| 3695-84-9
Chemical Structure| 3695-84-9
Structure of 3695-84-9 * Storage: {[proInfo.prStorage]}
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Product Details of [ 3695-84-9 ]

CAS No. :3695-84-9 MDL No. :N/A
Formula : C11H9NO2 Boiling Point : -
Linear Structure Formula :- InChI Key :XLNFLJOWTRDNCX-JXMROGBWSA-N
M.W : 187.20 Pubchem ID :674252
Synonyms :

Calculated chemistry of [ 3695-84-9 ]

Physicochemical Properties

Num. heavy atoms : 14
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.09
Num. rotatable bonds : 3
Num. H-bond acceptors : 3.0
Num. H-bond donors : 0.0
Molar Refractivity : 51.99
TPSA : 50.09 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.98 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.12
Log Po/w (XLOGP3) : 2.06
Log Po/w (WLOGP) : 1.66
Log Po/w (MLOGP) : 1.53
Log Po/w (SILICOS-IT) : 1.94
Consensus Log Po/w : 1.86

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.42
Solubility : 0.716 mg/ml ; 0.00382 mol/l
Class : Soluble
Log S (Ali) : -2.74
Solubility : 0.34 mg/ml ; 0.00182 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.65
Solubility : 0.418 mg/ml ; 0.00223 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.3

Safety of [ 3695-84-9 ]

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 [ 3695-84-9 ]

* 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 [ 3695-84-9 ]
  • Downstream synthetic route of [ 3695-84-9 ]

[ 3695-84-9 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 3695-84-9 ]
  • [ 131683-27-7 ]
Reference: [1] Tetrahedron Asymmetry, 2006, vol. 17, # 16, p. 2366 - 2376
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